| Year |
Citation |
Score |
| 2023 |
Paulikat M, Piccini G, Ippoliti E, Rossetti G, Arnesano F, Carloni P. Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail. Journal of Chemical Information and Modeling. PMID 37947485 DOI: 10.1021/acs.jcim.3c01363 |
0.658 |
|
| 2023 |
Rizzi A, Carloni P, Parrinello M. Free energies at QM accuracy from force fields via multimap targeted estimation. Proceedings of the National Academy of Sciences of the United States of America. 120: e2304308120. PMID 37931103 DOI: 10.1073/pnas.2304308120 |
0.425 |
|
| 2022 |
Paulikat M, Vitone D, Schackert FK, Schuth N, Barbanente A, Piccini G, Ippoliti E, Rossetti G, Clark AH, Nachtegaal M, Haumann M, Dau H, Carloni P, Geremia S, De Zorzi R, et al. Molecular Dynamics and Structural Studies of Zinc Chloroquine Complexes. Journal of Chemical Information and Modeling. PMID 36468829 DOI: 10.1021/acs.jcim.2c01164 |
0.661 |
|
| 2021 |
Zhao Q, Capelli R, Carloni P, Lüscher B, Li J, Rossetti G. Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein-Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors. Journal of Chemical Theory and Computation. PMID 34813698 DOI: 10.1021/acs.jctc.1c00649 |
0.508 |
|
| 2021 |
Rizzi A, Carloni P, Parrinello M. Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials. The Journal of Physical Chemistry Letters. 9449-9454. PMID 34555284 DOI: 10.1021/acs.jpclett.1c02135 |
0.379 |
|
| 2021 |
Ansari N, Rizzi V, Carloni P, Parrinello M. Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution. Journal of the American Chemical Society. PMID 34398611 DOI: 10.1021/jacs.1c05301 |
0.437 |
|
| 2020 |
Schneider J, Ribeiro R, Alfonso-Prieto M, Carloni P, Giorgetti A. Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes. Frontiers in Molecular Biosciences. 7: 576689. PMID 33102525 DOI: 10.3389/Fmolb.2020.576689 |
0.372 |
|
| 2020 |
Si Chaib Z, Marchetto A, Dishnica K, Carloni P, Giorgetti A, Rossetti G. Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study. Molecules (Basel, Switzerland). 25. PMID 32961709 DOI: 10.3390/Molecules25184299 |
0.348 |
|
| 2020 |
Schneider J, Korshunova K, Si Chaib Z, Giorgetti A, Alfonso-Prieto M, Carloni P. Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach. Journal of Chemical Information and Modeling. PMID 32786708 DOI: 10.1021/Acs.Jcim.0C00661 |
0.382 |
|
| 2020 |
Nechushtai R, Karmi O, Zuo K, Marjault HB, Darash-Yahana M, Sohn YS, King SD, Zandalinas SI, Carloni P, Mittler R. The balancing act of NEET proteins: Iron, ROS, calcium and metabolism. Biochimica Et Biophysica Acta. Molecular Cell Research. 118805. PMID 32745723 DOI: 10.1016/J.Bbamcr.2020.118805 |
0.304 |
|
| 2020 |
Palomino-Hernandez O, Buratti FA, Sacco PS, Rossetti G, Carloni P, Fernandez CO. Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly. International Journal of Molecular Sciences. 21. PMID 32709107 DOI: 10.3390/Ijms21145061 |
0.358 |
|
| 2020 |
Capelli R, Lyu W, Bolnykh V, Meloni S, Olsen JMH, Rothlisberger U, Parrinello M, Carloni P. On the Accuracy of Molecular Simulation-based Predictions of k Values: A Metadynamics Study. The Journal of Physical Chemistry Letters. PMID 32672983 DOI: 10.1021/Acs.Jpclett.0C00999 |
0.497 |
|
| 2020 |
Baldessari F, Capelli R, Carloni P, Giorgetti A. Coevolutionary data-based interaction networks approach highlighting key residues across protein families: The case of the G-protein coupled receptors. Computational and Structural Biotechnology Journal. 18: 1153-1159. PMID 32489528 DOI: 10.1016/J.Csbj.2020.05.003 |
0.316 |
|
| 2020 |
Chiariello MG, Bolnykh V, Ippoliti E, Meloni S, Olsen JMH, Beck T, Rothlisberger U, Fahlke C, Carloni P. Molecular Basis of CLC Antiporter Inhibition by Fluoride. Journal of the American Chemical Society. PMID 32233472 DOI: 10.1021/Jacs.9B13588 |
0.317 |
|
| 2020 |
Maggi L, Carloni P, Rossetti G. Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960. Scientific Reports. 10: 3037. PMID 32080232 DOI: 10.1038/S41598-020-59289-5 |
0.355 |
|
| 2020 |
da Silva FLB, Carloni P, Cheung D, Cottone G, Donnini S, Allen Foegeding E, Gulzar M, Jacquier JC, Lobaskin V, MacKernan D, Naveh ZMH, Radhakrishnan R, Santiso EE. Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations. Annual Review of Food Science and Technology. PMID 31951485 DOI: 10.1146/Annurev-Food-032519-051640 |
0.323 |
|
| 2019 |
Bruce NJ, Narzi D, Trpevski D, van Keulen SC, Nair AG, Röthlisberger U, Wade RC, Carloni P, Hellgren Kotaleski J. Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals. Plos Computational Biology. 15: e1007382. PMID 31665146 DOI: 10.1371/Journal.Pcbi.1007382 |
0.342 |
|
| 2019 |
Bonomi M, Bussi G, Camilloni C, Tribello GA, Banáš P, Barducci A, Bernetti M, Bolhuis PG, Bottaro S, Branduardi D, Capelli R, Carloni P, Ceriotti M, Cesari A, Chen H, et al. Promoting transparency and reproducibility in enhanced molecular simulations Nature Methods. 16: 670-673. PMID 31363226 DOI: 10.1038/S41592-019-0506-8 |
0.763 |
|
| 2019 |
Capelli R, Carloni P, Parrinello M. Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics. The Journal of Physical Chemistry Letters. 3495-3499. PMID 31188006 DOI: 10.1021/Acs.Jpclett.9B01183 |
0.489 |
|
| 2019 |
Fierro F, Giorgetti A, Carloni P, Meyerhof W, Alfonso-Prieto M. Dual binding mode of "bitter sugars" to their human bitter taste receptor target. Scientific Reports. 9: 8437. PMID 31186454 DOI: 10.1038/S41598-019-44805-Z |
0.365 |
|
| 2019 |
Alfonso-Prieto M, Navarini L, Carloni P. Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations. Frontiers in Molecular Biosciences. 6: 29. PMID 31131282 DOI: 10.3389/Fmolb.2019.00029 |
0.394 |
|
| 2019 |
Rossetti G, Kless A, Lai L, Outeiro TF, Carloni P. Investigating targets for neuropharmacological intervention by molecular dynamics simulations. Biochemical Society Transactions. PMID 31085614 DOI: 10.1042/Bst20190048 |
0.359 |
|
| 2019 |
Liu L, Dong X, Liu Y, Österlund N, Gräslund A, Carloni P, Li J. Role of hydrophobic residues for the gaseous formation of helical motifs. Chemical Communications (Cambridge, England). PMID 30977489 DOI: 10.1039/C9Cc01898K |
0.549 |
|
| 2019 |
Alfonso-Prieto M, Giorgetti A, Carloni P. Multiscale simulations on human Frizzled and Taste2 GPCRs. Current Opinion in Structural Biology. 55: 8-16. PMID 30933747 DOI: 10.1016/J.Sbi.2019.02.009 |
0.35 |
|
| 2019 |
Capelli R, Bochicchio A, Piccini G, Casasnovas R, Carloni P, Parrinello M. Chasing the full free energy landscape of neuroreceptor/ligand unbinding by metadynamics simulations. Journal of Chemical Theory and Computation. PMID 30913388 DOI: 10.1021/Acs.Jctc.9B00118 |
0.733 |
|
| 2019 |
Tarenzi T, Calandrini V, Potestio R, Carloni P. Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor-Ligand Complexes. Journal of Chemical Theory and Computation. 15: 2101-2109. PMID 30763087 DOI: 10.1021/Acs.Jctc.9B00040 |
0.386 |
|
| 2018 |
Sánchez-López C, Rossetti G, Quintanar L, Carloni P. Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions. International Journal of Molecular Sciences. 20. PMID 30577569 DOI: 10.3390/Ijms20010018 |
0.343 |
|
| 2018 |
Bochicchio A, Krepl M, Yang F, Varani G, Sponer J, Carloni P. Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study. Plos Computational Biology. 14: e1006642. PMID 30521520 DOI: 10.1371/Journal.Pcbi.1006642 |
0.357 |
|
| 2018 |
Lv WL, Arnesano F, Carloni P, Natile G, Rossetti G. Effect of in vivo post-translational modifications of the HMGB1 protein upon binding to platinated DNA: a molecular simulation study. Nucleic Acids Research. PMID 30407547 DOI: 10.1093/Nar/Gky1082 |
0.381 |
|
| 2018 |
Maggi L, Carloni P, Rossetti G. Vibrational Energy in Proteins Correlates with Topology. Journal of Physical Chemistry Letters. 9: 6393-6398. PMID 30358398 DOI: 10.1021/Acs.Jpclett.8B02380 |
0.365 |
|
| 2018 |
Cao R, Giorgetti A, Bauer A, Neumaier B, Rossetti G, Carloni P. Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study. Molecules (Basel, Switzerland). 23. PMID 30322034 DOI: 10.3390/Molecules23102616 |
0.349 |
|
| 2018 |
Zeng J, Guareschi R, Damre M, Cao R, Kless A, Neumaier B, Bauer A, Giorgetti A, Carloni P, Rossetti G. Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics. International Journal of Molecular Sciences. 19. PMID 30200318 DOI: 10.3390/Ijms19092588 |
0.349 |
|
| 2018 |
Matthes F, Massari S, Bochicchio A, Schorpp K, Schilling J, Weber S, Offermann N, Desantis J, Wanker EE, Carloni P, Hadian K, Tabarrini O, Rossetti G, Krau Szlig S. Reducing mutant Huntingtin protein expression in living cells by a newly identified RNA CAG binder. Acs Chemical Neuroscience. PMID 29506378 DOI: 10.1021/Acschemneuro.8B00027 |
0.313 |
|
| 2018 |
Nguyen TH, Zhang C, Weichselbaum E, Knyazev DG, Pohl P, Carloni P. Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion. Plos One. 13: e0193454. PMID 29474432 DOI: 10.1371/Journal.Pone.0193454 |
0.318 |
|
| 2018 |
Genna V, Carloni P, De Vivo M. A Strategically Located Arg/Lys Residue Promotes Correct Base Paring During Nucleic Acid Biosynthesis in Polymerases. Journal of the American Chemical Society. 140: 3312-3321. PMID 29424536 DOI: 10.1021/Jacs.7B12446 |
0.348 |
|
| 2018 |
Schneider J, Korshunova K, Musiani F, Alfonso-Prieto M, Giorgetti A, Carloni P. Predicting ligand binding poses for low-resolution membrane protein models: Perspectives from multiscale simulations. Biochemical and Biophysical Research Communications. PMID 29409902 DOI: 10.1016/J.Bbrc.2018.01.160 |
0.369 |
|
| 2018 |
Pietropaolo A, Magrì A, Greco V, Losasso V, La Mendola D, Sciuto S, Carloni P, Rizzarelli E. Binding of Zn(II) to Tropomyosin Receptor Kinase A in Complex with Its Cognate Nerve Growth Factor: Insights from Molecular Simulation and in Vitro Essays. Acs Chemical Neuroscience. PMID 29281262 DOI: 10.1021/Acschemneuro.7B00470 |
0.378 |
|
| 2017 |
Pesce L, Calandrini V, Marjault HB, Lipper CH, Rossetti G, Mittler R, Jennings PA, Bauer A, Nechushtai R, Carloni P. Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release. The Journal of Physical Chemistry. B. PMID 29086562 DOI: 10.1021/Acs.Jpcb.7B10584 |
0.312 |
|
| 2017 |
Tarenzi T, Calandrini V, Potestio R, Giorgetti A, Carloni P. Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme. Journal of Chemical Theory and Computation. 13: 5647-5657. PMID 28992702 DOI: 10.1021/Acs.Jctc.7B00508 |
0.377 |
|
| 2017 |
Fierro F, Suku E, Alfonso-Prieto M, Giorgetti A, Cichon S, Carloni P. Agonist Binding to Chemosensory Receptors: A Systematic Bioinformatics Analysis. Frontiers in Molecular Biosciences. 4: 63. PMID 28932739 DOI: 10.3389/Fmolb.2017.00063 |
0.336 |
|
| 2017 |
Rossetti G, Carloni P. Structural Modeling of Human Prion Protein's Point Mutations. Progress in Molecular Biology and Translational Science. 150: 105-122. PMID 28838657 DOI: 10.1016/Bs.Pmbts.2017.07.001 |
0.317 |
|
| 2017 |
Bochicchio A, Jordaan S, Losasso V, Chetty S, Perera RC, Ippoliti E, Barth S, Carloni P. Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation. Biomedicines. 5. PMID 28536352 DOI: 10.3390/Biomedicines5010009 |
0.355 |
|
| 2017 |
Sena DM, Cong X, Giorgetti A, Kless A, Carloni P. Structural heterogeneity of the μ-opioid receptor's conformational ensemble in the apo state. Scientific Reports. 8: 45761. PMID 28368046 DOI: 10.1038/Srep45761 |
0.351 |
|
| 2017 |
Casasnovas R, Limongelli V, Tiwary P, Carloni P, Parrinello M. Unbinding kinetics of a p38 MAP kinase type II inhibitor from metadynamics simulations. Journal of the American Chemical Society. PMID 28290199 DOI: 10.1021/Jacs.6B12950 |
0.689 |
|
| 2017 |
Li J, Lyu W, Rossetti G, Konijnenberg A, Natalello A, Ippoliti E, Orozco M, Sobott F, Grandori R, Carloni P. Proton Dynamics in Protein Mass Spectrometry. The Journal of Physical Chemistry Letters. PMID 28207277 DOI: 10.1021/Acs.Jpclett.7B00127 |
0.534 |
|
| 2017 |
Ponzoni L, Rossetti G, Maggi L, Giorgetti A, Carloni P, Micheletti C. Unifying view of mechanical and functional hotspots across class A GPCRs. Plos Computational Biology. 13: e1005381. PMID 28158180 DOI: 10.1371/Journal.Pcbi.1005381 |
0.372 |
|
| 2017 |
Li J, Vervoorts J, Carloni P, Rossetti G, Lüscher B. Structural prediction of the interaction of the tumor suppressor p27(KIP1) with cyclin A/CDK2 identifies a novel catalytically relevant determinant. Bmc Bioinformatics. 18: 15. PMID 28056778 DOI: 10.1186/S12859-016-1411-0 |
0.485 |
|
| 2017 |
Suku E, Fierro F, Giorgetti A, Alfonso-Prieto M, Carloni P. Multi-scale simulations of membrane proteins: The case of bitter taste receptors Journal of Science: Advanced Materials and Devices. 2: 15-21. DOI: 10.1016/J.Jsamd.2017.03.001 |
0.374 |
|
| 2016 |
Ghaemi Z, Alberga D, Carloni P, Laio A, Lattanzi G. Permeability Coefficients of Lipophilic Compounds Estimated by Computer Simulations. Journal of Chemical Theory and Computation. 12: 4093-9. PMID 27392273 DOI: 10.1021/Acs.Jctc.5B01126 |
0.566 |
|
| 2016 |
Nguyen TT, Tran DP, Pham Dinh Quoc Huy, Hoang Z, Carloni P, Van Pham P, Nguyen C, Li MS. Ligand binding to anti-cancer target CD44 investigated by molecular simulations. Journal of Molecular Modeling. 22: 165. PMID 27342250 DOI: 10.1007/S00894-016-3029-6 |
0.306 |
|
| 2016 |
Cong X, Cremer C, Nachreiner T, Barth S, Carloni P. Engineered human angiogenin mutations in the placental ribonuclease inhibitor complex for anticancer therapy: Insights from enhanced sampling simulations. Protein Science : a Publication of the Protein Society. 25: 1451-60. PMID 27110669 DOI: 10.1002/Pro.2941 |
0.31 |
|
| 2016 |
Pavlin M, Rossetti G, De Vivo M, Carloni P. Carnosine and Homocarnosine Degradation Mechanisms by the Human Carnosinase Enzyme CN1: Insights from Multiscale Simulations. Biochemistry. 55: 2772-84. PMID 27105448 DOI: 10.1021/Acs.Biochem.5B01263 |
0.385 |
|
| 2015 |
Zhang C, Raugei S, Eisenberg B, Carloni P. Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength. Journal of Chemical Theory and Computation. 6: 2167-75. PMID 26615943 DOI: 10.1021/ct9006579 |
0.604 |
|
| 2015 |
Sandal M, Behrens M, Brockhoff A, Musiani F, Giorgetti A, Carloni P, Meyerhof W. Evidence for a Transient Additional Ligand Binding Site in the TAS2R46 Bitter Taste Receptor. Journal of Chemical Theory and Computation. 11: 4439-49. PMID 26575934 DOI: 10.1021/Acs.Jctc.5B00472 |
0.782 |
|
| 2015 |
Bochicchio A, Rossetti G, Tabarrini O, Krauβ S, Carloni P. Molecular view of ligands specificity for CAG repeats in anti-Huntington therapy. Journal of Chemical Theory and Computation. 11: 4911-22. PMID 26574279 DOI: 10.1021/Acs.Jctc.5B00208 |
0.356 |
|
| 2015 |
Rossetti G, Musiani F, Abad E, Dibenedetto D, Mouhib H, Fernandez CO, Carloni P. Conformational ensemble of human α-synuclein physiological form predicted by molecular simulations. Physical Chemistry Chemical Physics : Pccp. PMID 26553504 DOI: 10.1039/C5Cp04549E |
0.33 |
|
| 2015 |
Calandrini V, Rossetti G, Arnesano F, Natile G, Carloni P. Computational metallomics of the anticancer drug cisplatin. Journal of Inorganic Biochemistry. 153: 231-238. PMID 26490711 DOI: 10.1016/J.Jinorgbio.2015.10.001 |
0.393 |
|
| 2015 |
Cremer C, Braun H, Mladenov R, Schenke L, Cong X, Jost E, Brümmendorf TH, Fischer R, Carloni P, Barth S, Nachreiner T. Novel angiogenin mutants with increased cytotoxicity enhance the depletion of pro-inflammatory macrophages and leukemia cells ex vivo. Cancer Immunology, Immunotherapy : Cii. PMID 26472728 DOI: 10.1007/S00262-015-1763-8 |
0.314 |
|
| 2015 |
Li J, Flick F, Verheugd P, Carloni P, Lüscher B, Rossetti G. Insight into the Mechanism of Intramolecular Inhibition of the Catalytic Activity of Sirtuin 2 (SIRT2). Plos One. 10: e0139095. PMID 26407304 DOI: 10.1371/Journal.Pone.0139095 |
0.535 |
|
| 2015 |
Cong X, Campomanes P, Kless A, Schapitz I, Wagener M, Koch T, Carloni P. Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor. Plos One. 10: e0135998. PMID 26280453 DOI: 10.1371/Journal.Pone.0135998 |
0.343 |
|
| 2015 |
Li J, Santambrogio C, Brocca S, Rossetti G, Carloni P, Grandori R. Conformational effects in protein electrospray-ionization mass spectrometry. Mass Spectrometry Reviews. PMID 25952139 DOI: 10.1002/Mas.21465 |
0.509 |
|
| 2015 |
Rossetti G, Dibenedetto D, Calandrini V, Giorgetti A, Carloni P. Structural predictions of neurobiologically relevant G-protein coupled receptors and intrinsically disordered proteins. Archives of Biochemistry and Biophysics. 582: 91-100. PMID 25797436 DOI: 10.1016/J.Abb.2015.03.011 |
0.336 |
|
| 2015 |
D'Urzo A, Konijnenberg A, Rossetti G, Habchi J, Li J, Carloni P, Sobott F, Longhi S, Grandori R. Molecular basis for structural heterogeneity of an intrinsically disordered protein bound to a partner by combined ESI-IM-MS and modeling. Journal of the American Society For Mass Spectrometry. 26: 472-81. PMID 25510932 DOI: 10.1007/S13361-014-1048-Z |
0.537 |
|
| 2015 |
Arcella A, Dreyer J, Ippoliti E, Ivani I, Portella G, Gabelica V, Carloni P, Orozco M. Structure and dynamics of oligonucleotides in the gas phase. Angewandte Chemie (International Ed. in English). 54: 467-71. PMID 25417598 DOI: 10.1002/Anie.201406910 |
0.33 |
|
| 2014 |
Nguyen TH, Rossetti G, Arnesano F, Ippoliti E, Natile G, Carloni P. Molecular Recognition of Platinated DNA from Chromosomal HMGB1. Journal of Chemical Theory and Computation. 10: 3578-84. PMID 26588321 DOI: 10.1021/Ct500402E |
0.377 |
|
| 2014 |
Calandrini V, Dreyer J, Ippoliti E, Carloni P. Hydration of chloride anions in the NanC Porin from Escherichia coli: a comparative study by QM/MM and MD simulations. Journal of Chemical Physics. 141. PMID 25494792 DOI: 10.1063/1.4901111 |
0.365 |
|
| 2014 |
Musiani F, Rossetti G, Capece L, Gerger TM, Micheletti C, Varani G, Carloni P. Molecular dynamics simulations identify time scale of conformational changes responsible for conformational selection in molecular recognition of HIV-1 transactivation responsive RNA. Journal of the American Chemical Society. 136: 15631-7. PMID 25313638 DOI: 10.1021/Ja507812V |
0.394 |
|
| 2014 |
Li J, Rossetti G, Dreyer J, Raugei S, Ippoliti E, Lüscher B, Carloni P. Molecular simulation-based structural prediction of protein complexes in mass spectrometry: the human insulin dimer. Plos Computational Biology. 10: e1003838. PMID 25210764 DOI: 10.1371/Journal.Pcbi.1003838 |
0.708 |
|
| 2014 |
Calandrini V, Nguyen TH, Arnesano F, Galliani A, Ippoliti E, Carloni P, Natile G. Structural biology of cisplatin complexes with cellular targets: the adduct with human copper chaperone atox1 in aqueous solution. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 11719-25. PMID 25111319 DOI: 10.1002/Chem.201402834 |
0.405 |
|
| 2014 |
Kolář MH, Carloni P, Hobza P. Statistical analysis of σ-holes: a novel complementary view on halogen bonding. Physical Chemistry Chemical Physics : Pccp. 16: 19111-4. PMID 25099396 DOI: 10.1039/C4Cp02621G |
0.675 |
|
| 2014 |
Calandrini V, Arnesano F, Galliani A, Nguyen TH, Ippoliti E, Carloni P, Natile G. Platination of the copper transporter ATP7A involved in anticancer drug resistance. Dalton Transactions (Cambridge, England : 2003). 43: 12085-94. PMID 24983998 DOI: 10.1039/C4Dt01339E |
0.366 |
|
| 2014 |
Musiani F, Rossetti G, Giorgetti A, Carloni P. Chemosensorial G-proteins-coupled receptors: a perspective from computational methods. Advances in Experimental Medicine and Biology. 805: 441-57. PMID 24446372 DOI: 10.1007/978-3-319-02970-2_18 |
0.321 |
|
| 2014 |
Quy VC, Carnevale V, Manganaro L, Lusic M, Rossetti G, Leone V, Fenollar-Ferrer C, Raugei S, Del Sal G, Giacca M, Carloni P. HIV-1 integrase binding to its cellular partners: a perspective from computational biology. Current Pharmaceutical Design. 20: 3412-21. PMID 24001231 DOI: 10.2174/13816128113199990631 |
0.702 |
|
| 2014 |
Papamokos G, Dreyer J, Navarini L, Carloni P. Trapping acrylamide by a Michael addition: A computational study of the reaction between acrylamide and niacin International Journal of Quantum Chemistry. 114: 553-559. DOI: 10.1002/Qua.24610 |
0.333 |
|
| 2013 |
Finnerty JJ, Eisenberg R, Carloni P. Localizing the Charged Side Chains of Ion Channels within the Crowded Charge Models. Journal of Chemical Theory and Computation. 9: 766-73. PMID 26589069 DOI: 10.1021/Ct300768J |
0.303 |
|
| 2013 |
Do TN, Carloni P, Varani G, Bussi G. RNA/Peptide Binding Driven by Electrostatics-Insight from Bidirectional Pulling Simulations. Journal of Chemical Theory and Computation. 9: 1720-30. PMID 26587630 DOI: 10.1021/Ct3009914 |
0.619 |
|
| 2013 |
Dreyer J, Zhang C, Ippoliti E, Carloni P. Role of the Membrane Dipole Potential for Proton Transport in Gramicidin A Embedded in a DMPC Bilayer Journal of Chemical Theory and Computation. 9: 3826-3831. PMID 26584128 DOI: 10.1021/Ct400374N |
0.33 |
|
| 2013 |
Sandal M, Paltrinieri D, Carloni P, Musiani F, Giorgetti A. Structure/function relationships of phospholipases C Beta. Current Protein & Peptide Science. 14: 650-7. PMID 24384033 DOI: 10.2174/13892037113146660085 |
0.775 |
|
| 2013 |
Dreyer J, Strodel P, Ippoliti E, Finnerty J, Eisenberg B, Carloni P. Ion permeation in the nanc porin from escherichia coli: Free energy calculations along pathways identified by coarse-grain simulations Journal of Physical Chemistry B. 117: 13534-13542. PMID 24147565 DOI: 10.1021/Jp4081838 |
0.34 |
|
| 2013 |
Zheng W, Vargiu AV, Vargiu AV, Rohrdanz MA, Carloni P, Clementi C. Molecular recognition of DNA by ligands: roughness and complexity of the free energy profile. The Journal of Chemical Physics. 139: 145102. PMID 24116648 DOI: 10.1063/1.4824106 |
0.367 |
|
| 2013 |
Rossetti G, Bongarzone S, Carloni P. Computational studies on the prion protein. Current Topics in Medicinal Chemistry. 13: 2419-31. PMID 24059339 DOI: 10.2174/15680266113136660170 |
0.309 |
|
| 2013 |
Sandal M, Duy TP, Cona M, Zung H, Carloni P, Musiani F, Giorgetti A. GOMoDo: A GPCRs online modeling and docking webserver. Plos One. 8: e74092. PMID 24058518 DOI: 10.1371/Journal.Pone.0074092 |
0.776 |
|
| 2013 |
Dibenedetto D, Rossetti G, Caliandro R, Carloni P. A molecular dynamics simulation-based interpretation of nuclear magnetic resonance multidimensional heteronuclear spectra of α-synuclein·dopamine adducts. Biochemistry. 52: 6672-83. PMID 23964651 DOI: 10.1021/Bi400367R |
0.38 |
|
| 2013 |
Marchiori A, Capece L, Giorgetti A, Gasparini P, Behrens M, Carloni P, Meyerhof W. Coarse-grained/molecular mechanics of the TAS2R38 bitter taste receptor: experimentally-validated detailed structural prediction of agonist binding. Plos One. 8: e64675. PMID 23741366 DOI: 10.1371/Journal.Pone.0064675 |
0.386 |
|
| 2013 |
Musiani F, Ippoliti E, Micheletti C, Carloni P, Ciurli S. Conformational fluctuations of UreG, an intrinsically disordered enzyme Biochemistry. 52: 2949-2954. PMID 23560717 DOI: 10.1021/Bi4001744 |
0.368 |
|
| 2013 |
Gonçalves MB, Dreyer J, Lupieri P, Barrera-Patiño C, Ippoliti E, Webb MR, Corrie JE, Carloni P. Structural prediction of a rhodamine-based biosensor and comparison with biophysical data. Physical Chemistry Chemical Physics : Pccp. 15: 2177-83. PMID 23247608 DOI: 10.1039/C2Cp42396K |
0.391 |
|
| 2013 |
Cong X, Bongarzone S, Giachin G, Rossetti G, Carloni P, Legname G. Dominant-negative effects in prion diseases: insights from molecular dynamics simulations on mouse prion protein chimeras. Journal of Biomolecular Structure & Dynamics. 31: 829-40. PMID 22934595 DOI: 10.1080/07391102.2012.712477 |
0.33 |
|
| 2013 |
Do TN, Carloni P, Varani G, Bussi G. RNA/peptide binding driven by electrostatics - Insight from bidirectional pulling simulations Journal of Chemical Theory and Computation. 9: 1720-1730. DOI: 10.1021/ct3009914 |
0.548 |
|
| 2012 |
Caliandro R, Rossetti G, Carloni P. Local Fluctuations and Conformational Transitions in Proteins. Journal of Chemical Theory and Computation. 8: 4775-85. PMID 26605630 DOI: 10.1021/Ct300610Y |
0.356 |
|
| 2012 |
Do TN, Ippoliti E, Carloni P, Varani G, Parrinello M. Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA. Journal of Chemical Theory and Computation. 8: 688-94. PMID 26596616 DOI: 10.1021/Ct2005769 |
0.499 |
|
| 2012 |
Nguyen TH, Arnesano F, Scintilla S, Rossetti G, Ippoliti E, Carloni P, Natile G. Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach. Journal of Chemical Theory and Computation. 8: 2912-20. PMID 26592130 DOI: 10.1021/Ct300167M |
0.341 |
|
| 2012 |
Quy VC, Pantano S, Rossetti G, Giacca M, Carloni P. HIV-1 Tat Binding to PCAF Bromodomain: Structural Determinants from Computational Methods. Biology. 1: 277-96. PMID 24832227 DOI: 10.3390/Biology1020277 |
0.371 |
|
| 2012 |
Leguèbe M, Nguyen C, Capece L, Hoang Z, Giorgetti A, Carloni P. Hybrid molecular mechanics/coarse-grained simulations for structural prediction of G-protein coupled receptor/ligand complexes. Plos One. 7: e47332. PMID 23094046 DOI: 10.1371/Journal.Pone.0047332 |
0.404 |
|
| 2012 |
Marchese R, Grandori R, Carloni P, Raugei S. A computational model for protein ionization by electrospray based on gas-phase basicity. Journal of the American Society For Mass Spectrometry. 23: 1903-10. PMID 22993040 DOI: 10.1007/S13361-012-0449-0 |
0.647 |
|
| 2012 |
Losasso V, Schiffer S, Barth S, Carloni P. Design of human granzyme B variants resistant to serpin B9. Proteins. 80: 2514-22. PMID 22733450 DOI: 10.1002/Prot.24133 |
0.32 |
|
| 2012 |
Giorgetti A, Ruggerone P, Pantano S, Carloni P. Advanced computational methods in molecular medicine. Journal of Biomedicine & Biotechnology. 2012: 709085. PMID 22675255 DOI: 10.1155/2012/709085 |
0.338 |
|
| 2012 |
Ghaemi Z, Minozzi M, Carloni P, Laio A. A novel approach to the investigation of passive molecular permeation through lipid bilayers from atomistic simulations. The Journal of Physical Chemistry. B. 116: 8714-21. PMID 22540377 DOI: 10.1021/Jp301083H |
0.605 |
|
| 2012 |
Sgrignani J, Magistrato A, Dal Peraro M, Vila AJ, Carloni P, Pierattelli R. On the active site of mononuclear B1 metallo β-lactamases: a computational study. Journal of Computer-Aided Molecular Design. 26: 425-35. PMID 22532071 DOI: 10.1007/S10822-012-9571-0 |
0.638 |
|
| 2012 |
Fenollar-Ferrer C, Anselmi C, Carnevale V, Raugei S, Carloni P. Insights on the acetylated NF-κB transcription factor complex with DNA from molecular dynamics simulations. Proteins. 80: 1560-8. PMID 22419549 DOI: 10.1002/Prot.24047 |
0.704 |
|
| 2012 |
Zhang C, Carloni P. Salt effects on water/hydrophobic liquid interfaces: a molecular dynamics study Journal of Physics: Condensed Matter. 24: 124109. PMID 22395223 DOI: 10.1088/0953-8984/24/12/124109 |
0.307 |
|
| 2012 |
Do TN, Ippoliti E, Carloni P, Varani G, Parrinello M. Counterion redistribution upon binding of a tat-protein mimic to HIV-1 TAR RNA Journal of Chemical Theory and Computation. 8: 688-694. DOI: 10.1021/ct2005769 |
0.357 |
|
| 2012 |
Luciana C, Nguyen HHC, Leguèbe M, Giorgetti A, Carloni P. Hybrid Molecular Mechanics/Coarse-Grained Calculations Applied to GPCR Receptors Biophysical Journal. 102. DOI: 10.1016/J.Bpj.2011.11.374 |
0.412 |
|
| 2012 |
Bafghi ZG, Laio A, Carloni P. Atomistic Simulation Studies of the Permeation of Organic Molecules Through Lipid Membranes Biophysical Journal. 102: 5-6. DOI: 10.1016/J.Bpj.2011.11.3249 |
0.582 |
|
| 2012 |
Banci L, Bertini I, Bruni B, Carloni P, Luchinat C, Mangani S, Orioli PL, Piccioli M, Rypniewski W, Wilson KS. Corrigendum to " X-ray, NMR and molecular dynamics studies on reduced bovine superoxide dismutase: Implications for the mechanism" [Biochem. Biophys. Res. Commun. 202 (1994) 1088-1095] Biochemical and Biophysical Research Communications. 427: 439. DOI: 10.1016/J.Bbrc.2012.09.016 |
0.633 |
|
| 2011 |
Rossetti G, Cossio P, Laio A, Carloni P. Conformations of the Huntingtin N-term in aqueous solution from atomistic simulations. Febs Letters. 585: 3086-9. PMID 21889504 DOI: 10.1016/J.Febslet.2011.08.036 |
0.583 |
|
| 2011 |
Losasso V, Pietropaolo A, Zannoni C, Gustincich S, Carloni P. Structural role of compensatory amino acid replacements in the α-synuclein protein. Biochemistry. 50: 6994-7001. PMID 21736378 DOI: 10.1021/Bi2007564 |
0.321 |
|
| 2011 |
Rossetti G, Cong X, Caliandro R, Legname G, Carloni P. Common structural traits across pathogenic mutants of the human prion protein and their implications for familial prion diseases. Journal of Molecular Biology. 411: 700-712. PMID 21689662 DOI: 10.1016/J.Jmb.2011.06.008 |
0.349 |
|
| 2011 |
Biarnés X, Bongarzone S, Vargiu AV, Carloni P, Ruggerone P. Molecular motions in drug design: the coming age of the metadynamics method. Journal of Computer-Aided Molecular Design. 25: 395-402. PMID 21327922 DOI: 10.1007/S10822-011-9415-3 |
0.399 |
|
| 2010 |
Musiani F, Bertoša B, Magistrato A, Zambelli B, Turano P, Losasso V, Micheletti C, Ciurli S, Carloni P. Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni(2.). Journal of Chemical Theory and Computation. 6: 3503-15. PMID 26617100 DOI: 10.1021/Ct900635Z |
0.377 |
|
| 2010 |
Rossetti G, Magistrato A, Pastore A, Carloni P. Hydrogen Bonding Cooperativity in polyQ β-Sheets from First Principle Calculations. Journal of Chemical Theory and Computation. 6: 1777-82. PMID 26615838 DOI: 10.1021/Ct900476E |
0.3 |
|
| 2010 |
Binolfi A, Rodriguez EE, Valensin D, D'Amelio N, Ippoliti E, Obal G, Duran R, Magistrato A, Pritsch O, Zweckstetter M, Valensin G, Carloni P, Quintanar L, Griesinger C, Fernández CO. Bioinorganic chemistry of Parkinson's disease: structural determinants for the copper-mediated amyloid formation of alpha-synuclein. Inorganic Chemistry. 49: 10668-79. PMID 20964419 DOI: 10.1021/Ic1016752 |
0.307 |
|
| 2010 |
Biarnés X, Marchiori A, Giorgetti A, Lanzara C, Gasparini P, Carloni P, Born S, Brockhoff A, Behrens M, Meyerhof W. Insights into the binding of Phenyltiocarbamide (PTC) agonist to its target human TAS2R38 bitter receptor. Plos One. 5: e12394. PMID 20811630 DOI: 10.1371/Journal.Pone.0012394 |
0.329 |
|
| 2010 |
Rossetti G, Giachin G, Legname G, Carloni P. Structural facets of disease‐linked human prion protein mutants: A molecular dynamic study Proteins. 78: 3270-3280. PMID 20806222 DOI: 10.1002/Prot.22834 |
0.349 |
|
| 2010 |
Bolognesi ML, Ai Tran HN, Staderini M, Monaco A, López-Cobeñas A, Bongarzone S, Biarnés X, López-Alvarado P, Cabezas N, Caramelli M, Carloni P, Menéndez JC, Legname G. Discovery of a class of diketopiperazines as antiprion compounds. Chemmedchem. 5: 1324-34. PMID 20540064 DOI: 10.1002/Cmdc.201000133 |
0.307 |
|
| 2010 |
Marchese R, Grandori R, Carloni P, Raugei S. On the zwitterionic nature of gas-phase peptides and protein ions. Plos Computational Biology. 6: e1000775. PMID 20463874 DOI: 10.1371/Journal.Pcbi.1000775 |
0.631 |
|
| 2010 |
Leone V, Marinelli F, Carloni P, Parrinello M. Targeting biomolecular flexibility with metadynamics. Current Opinion in Structural Biology. 20: 148-54. PMID 20171876 DOI: 10.1016/J.Sbi.2010.01.011 |
0.502 |
|
| 2010 |
Muñoz-López FJ, Raugei S, De la Rosa MA, Díaz-Quintana AJ, Carloni P. Changes in non-core regions stabilise plastocyanin from the thermophilic cyanobacterium Phormidium laminosum. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 329-38. PMID 19915878 DOI: 10.1007/S00775-009-0605-6 |
0.645 |
|
| 2010 |
Zhang C, Raugei S, Eisenberg B, Carloni P. Molecular dynamics in physiological solutions: Force fields, alkali metal ions, and ionic strength Journal of Chemical Theory and Computation. 6: 2167-2175. DOI: 10.1021/Ct9006579 |
0.334 |
|
| 2010 |
Rossetti G, Magistrato A, Pastore A, Angeli S, Shao J, Diamond MI, Carloni P. Huntingtin: Stability and Interaction with Molecular Partner from Computational Biophysics Studies Biophysical Journal. 98: 637a. DOI: 10.1016/J.Bpj.2009.12.3490 |
0.346 |
|
| 2010 |
Conte AM, Ippoliti E, Del Sole R, Carloni P, Pulci O. Many-body meets QM/MM: Application to indole in water solution Physica Status Solidi (B) Basic Research. 247: 1920-1924. DOI: 10.1002/Pssb.200983951 |
0.33 |
|
| 2010 |
Carloni P, Rothlisberger U, Parrinello M. ChemInform Abstract: The Role and Perspective of ab initio Molecular Dynamics in the Study of Biological Systems Cheminform. 33: no-no. DOI: 10.1002/chin.200237293 |
0.413 |
|
| 2009 |
Kranjc A, Bongarzone S, Rossetti G, Biarnés X, Cavalli A, Bolognesi ML, Roberti M, Legname G, Carloni P. Docking Ligands on Protein Surfaces: The Case Study of Prion Protein. Journal of Chemical Theory and Computation. 5: 2565-73. PMID 26616631 DOI: 10.1021/Ct900257T |
0.389 |
|
| 2009 |
Lupieri P, Nguyen CH, Bafghi ZG, Giorgetti A, Carloni P. Computational molecular biology approaches to ligand-target interactions. Hfsp Journal. 3: 228-39. PMID 20119480 DOI: 10.2976/1.3092784 |
0.349 |
|
| 2009 |
Robertazzi A, Vargiu AV, Magistrato A, Ruggerone P, Carloni P, de Hoog P, Reedijk J. Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations. The Journal of Physical Chemistry. B. 113: 10881-90. PMID 19719275 DOI: 10.1021/Jp901210G |
0.343 |
|
| 2009 |
Simona F, Magistrato A, Dal Peraro M, Cavalli A, Vila AJ, Carloni P. Common mechanistic features among metallo-beta-lactamases: a computational study of Aeromonas hydrophila CphA enzyme. The Journal of Biological Chemistry. 284: 28164-71. PMID 19671702 DOI: 10.1074/Jbc.M109.049502 |
0.612 |
|
| 2009 |
Pietrucci F, Marinelli F, Carloni P, Laio A. Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations. Journal of the American Chemical Society. 131: 11811-8. PMID 19645490 DOI: 10.1021/Ja903045Y |
0.624 |
|
| 2009 |
Leone V, Lattanzi G, Molteni C, Carloni P. Mechanism of action of cyclophilin a explored by metadynamics simulations. Plos Computational Biology. 5: e1000309. PMID 19282959 DOI: 10.1371/Journal.Pcbi.1000309 |
0.341 |
|
| 2009 |
Khafizov K, Lattanzi G, Carloni P. G protein inactive and active forms investigated by simulation methods Proteins. 75: 919-930. PMID 19089952 DOI: 10.1002/Prot.22303 |
0.359 |
|
| 2009 |
Piana S, Carloni P, Rothlisberger U. Drug resistance in HIV‐1 protease: Flexibility‐assisted mechanism of compensatory mutations Protein Science. 11: 2393-2402. PMID 12237461 DOI: 10.1110/Ps.0206702 |
0.328 |
|
| 2009 |
Carnevale V, Raugei S, Neri M, Pantano S, Micheletti C, Carloni P. Multi-scale modeling of HIV-1 proteins Journal of Molecular Structure-Theochem. 898: 97-105. DOI: 10.1016/J.Theochem.2008.11.028 |
0.584 |
|
| 2009 |
Vargiu AV, Magistrato A, Carloni P, Ruggerone P. Molecular Recognition Routes Of DNA By Anticancer Ligands: Mechanisms and Free Energies Explored Via Molecular Dynamics Simulations Biophysical Journal. 96: 84a. DOI: 10.1016/J.Bpj.2008.12.337 |
0.375 |
|
| 2008 |
Cascella M, Neri MA, Carloni P, Peraro MD. Topologically Based Multipolar Reconstruction of Electrostatic Interactions in Multiscale Simulations of Proteins. Journal of Chemical Theory and Computation. 4: 1378-85. PMID 26631713 DOI: 10.1021/Ct800122X |
0.348 |
|
| 2008 |
Hong R, Magistrato A, Carloni P. Anthrax Lethal Factor Investigated by Molecular Simulations. Journal of Chemical Theory and Computation. 4: 1745-56. PMID 26620178 DOI: 10.1021/Ct8001877 |
0.433 |
|
| 2008 |
Rossetti G, Magistrato A, Pastore A, Persichetti F, Carloni P. Structural properties of polyglutamine aggregates investigated via molecular dynamics simulations. The Journal of Physical Chemistry. B. 112: 16843-50. PMID 19367817 DOI: 10.1021/Jp806548P |
0.325 |
|
| 2008 |
Tomatis PE, Fabiane SM, Simona F, Carloni P, Sutton BJ, Vila AJ. Adaptive protein evolution grants organismal fitness by improving catalysis and flexibility. Proceedings of the National Academy of Sciences of the United States of America. 105: 20605-10. PMID 19098096 DOI: 10.1073/Pnas.0807989106 |
0.321 |
|
| 2008 |
Herrera FE, Chesi A, Paleologou KE, Schmid A, Munoz A, Vendruscolo M, Gustincich S, Lashuel HA, Carloni P. Inhibition of alpha-synuclein fibrillization by dopamine is mediated by interactions with five C-terminal residues and with E83 in the NAC region. Plos One. 3: e3394. PMID 18852892 DOI: 10.1371/Journal.Pone.0003394 |
0.477 |
|
| 2008 |
Vargiu AV, Ruggerone P, Magistrato A, Carloni P. Dissociation of minor groove binders from DNA: insights from metadynamics simulations. Nucleic Acids Research. 36: 5910-21. PMID 18801848 DOI: 10.1093/Nar/Gkn561 |
0.331 |
|
| 2008 |
Vargiu AV, Robertazzi A, Magistrato A, Ruggerone P, Carloni P. The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations. The Journal of Physical Chemistry. B. 112: 4401-9. PMID 18348562 DOI: 10.1021/Jp710078Y |
0.336 |
|
| 2008 |
Neri M, Baaden M, Carnevale V, Anselmi C, Maritan A, Carloni P. Microseconds dynamics simulations of the outer-membrane protease T. Biophysical Journal. 94: 71-8. PMID 17827219 DOI: 10.1529/Biophysj.107.116301 |
0.621 |
|
| 2008 |
Otyepka M, Banás P, Magistrato A, Carloni P, Damborský J. Second step of hydrolytic dehalogenation in haloalkane dehalogenase investigated by QM/MM methods. Proteins. 70: 707-17. PMID 17729274 DOI: 10.1002/Prot.21523 |
0.337 |
|
| 2008 |
Spiegel K, Magistrato A, Maurer P, Ruggerone P, Rothlisberger U, Carloni P, Reedijk J, Klein ML. Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. Journal of Computational Chemistry. 29: 38-49. PMID 17705162 DOI: 10.1002/Jcc.20739 |
0.485 |
|
| 2008 |
Fenollar-Ferrer C, Carnevale V, Raugei S, Carloni P. HIV-1 Integrase–DNA Interactions Investigated by Molecular Modelling Computational and Mathematical Methods in Medicine. 9: 231-243. DOI: 10.1080/17486700802167918 |
0.572 |
|
| 2008 |
Carnevale V, Raugei S, Piana S, Carloni P. On the nature of the reaction intermediate in the HIV-1 protease: a quantum chemical study Computer Physics Communications. 179: 120-123. DOI: 10.1016/J.Cpc.2008.01.032 |
0.573 |
|
| 2007 |
Magistrato A, Robertazzi A, Carloni P. Nitrogen Fixation by a Molybdenum Catalyst Mimicking the Function of the Nitrogenase Enzyme: A Critical Evaluation of DFT and Solvent Effects. Journal of Chemical Theory and Computation. 3: 1708-20. PMID 26627617 DOI: 10.1021/Ct700094Y |
0.368 |
|
| 2007 |
Carnevale V, Raugei S, Micheletti C, Carloni P. Large-scale motions and electrostatic properties of furin and HIV-1 protease. Journal of Physical Chemistry A. 111: 12327-12332. PMID 18001009 DOI: 10.1021/Jp0751716 |
0.575 |
|
| 2007 |
Spiegel K, Magistrato A, Carloni P, Reedijk J, Klein ML. Azole-bridged diplatinum anticancer compounds. Modulating DNA flexibility to escape repair mechanism and avoid cross resistance. The Journal of Physical Chemistry. B. 111: 11873-6. PMID 17927270 DOI: 10.1021/Jp0762323 |
0.445 |
|
| 2007 |
De Vivo M, Cavalli A, Carloni P, Recanatini M. Computational study of the phosphoryl transfer catalyzed by a cyclin-dependent kinase Chemistry - a European Journal. 13: 8437-8444. PMID 17636466 DOI: 10.1002/Chem.200700044 |
0.326 |
|
| 2007 |
Simona F, Magistrato A, Vera DM, Garau G, Vila AJ, Carloni P. Protonation state and substrate binding to B2 metallo-beta-lactamase CphA from Aeromonas hydrofila. Proteins. 69: 595-605. PMID 17623844 DOI: 10.1002/Prot.21476 |
0.376 |
|
| 2007 |
Robertazzi A, Magistrato A, de Hoog P, Carloni P, Reedijk J. Density functional theory studies on copper phenanthroline complexes. Inorganic Chemistry. 46: 5873-81. PMID 17585756 DOI: 10.1021/Ic0618908 |
0.307 |
|
| 2007 |
Herrera FE, Zucchelli S, Jezierska A, Lavina ZS, Gustincich S, Carloni P. On the oligomeric state of DJ-1 protein and its mutants associated with Parkinson Disease. A combined computational and in vitro study. The Journal of Biological Chemistry. 282: 24905-14. PMID 17504761 DOI: 10.1074/Jbc.M701013200 |
0.346 |
|
| 2007 |
Dal Peraro M, Ruggerone P, Raugei S, Gervasio FL, Carloni P. Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations. Current Opinion in Structural Biology. 17: 149-56. PMID 17419051 DOI: 10.1016/J.Sbi.2007.03.018 |
0.766 |
|
| 2007 |
Morán-Barrio J, González JM, Lisa MN, Costello AL, Peraro MD, Carloni P, Bennett B, Tierney DL, Limansky AS, Viale AM, Vila AJ. The metallo-beta-lactamase GOB is a mono-Zn(II) enzyme with a novel active site. The Journal of Biological Chemistry. 282: 18286-93. PMID 17403673 DOI: 10.1074/Jbc.M700467200 |
0.303 |
|
| 2007 |
Sulpizi M, Raugei S, VandeVondele J, Carloni P, Sprik M. Calculation of redox properties: understanding short- and long-range effects in rubredoxin. The Journal of Physical Chemistry. B. 111: 3969-76. PMID 17388622 DOI: 10.1021/Jp067387Y |
0.657 |
|
| 2007 |
Dal Peraro M, Vila AJ, Carloni P, Klein ML. Role of zinc content on the catalytic efficiency of B1 metallo beta-lactamases. Journal of the American Chemical Society. 129: 2808-16. PMID 17305336 DOI: 10.1021/Ja0657556 |
0.66 |
|
| 2007 |
Miani A, Raugei S, Carloni P, Helfand MS. Structure and Raman spectrum of clavulanic acid in aqueous solution. Journal of Physical Chemistry B. 111: 2621-2630. PMID 17302447 DOI: 10.1021/Jp066135U |
0.636 |
|
| 2007 |
Berrera M, Pantano S, Carloni P. Catabolite activator protein in aqueous solution : A molecular simulation study Journal of Physical Chemistry B. 111: 1496-1501. PMID 17243667 DOI: 10.1021/Jp0667893 |
0.377 |
|
| 2007 |
Khafizov K, Anselmi C, Menini A, Carloni P. Ligand specificity of odorant receptors. Journal of Molecular Modeling. 13: 401-9. PMID 17120078 DOI: 10.1007/S00894-006-0160-9 |
0.326 |
|
| 2007 |
Kranjc A, Anselmi C, Carloni P, Blaney FE. Structural models of human big conductance calcium- and voltage-gated potassium channels Computer Physics Communications. 177: 21-26. DOI: 10.1016/J.Cpc.2007.02.006 |
0.302 |
|
| 2007 |
Kóňa J, Minozzi M, Torre V, Carloni P. A gate mechanism indicated in the selectivity filter of the potassium channel KscA Theoretical Chemistry Accounts. 117: 1121-1129. DOI: 10.1007/S00214-006-0226-X |
0.345 |
|
| 2006 |
Cascella M, Magistrato A, Tavernelli I, Carloni P, Rothlisberger U. Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa. Proceedings of the National Academy of Sciences of the United States of America. 103: 19641-6. PMID 17179046 DOI: 10.1073/Pnas.0607890103 |
0.402 |
|
| 2006 |
Vargiu AV, Ruggerone P, Magistrato A, Carloni P. Anthramycin-DNA binding explored by molecular simulations. The Journal of Physical Chemistry. B. 110: 24687-95. PMID 17134232 DOI: 10.1021/Jp063155N |
0.395 |
|
| 2006 |
Fiorin G, Pastore A, Carloni P, Parrinello M. Using metadynamics to understand the mechanism of calmodulin/target recognition at atomic detail. Biophysical Journal. 91: 2768-77. PMID 16877506 DOI: 10.1529/Biophysj.106.086611 |
0.513 |
|
| 2006 |
Carnevale V, Raugei S, Micheletti C, Carloni P. Convergent dynamics in the protease enzymatic superfamily. Journal of the American Chemical Society. 128: 9766-9772. PMID 16866533 DOI: 10.1021/Ja060896T |
0.715 |
|
| 2006 |
Berrera M, Cattaneo A, Carloni P. Molecular simulation of the binding of nerve growth factor peptide mimics to the receptor tyrosine kinase A. Biophysical Journal. 91: 2063-71. PMID 16798810 DOI: 10.1529/Biophysj.106.083519 |
0.339 |
|
| 2006 |
Bucher D, Raugei S, Guidoni L, Dal Peraro M, Rothlisberger U, Carloni P, Klein ML. Polarization effects and charge transfer in the KcsA potassium channel. Biophysical Chemistry. 124: 292-301. PMID 16737771 DOI: 10.1016/J.Bpc.2006.04.008 |
0.748 |
|
| 2006 |
Berrera M, Pantano S, Carloni P. cAMP Modulation of the Cytoplasmic Domain in the HCN2 Channel Investigated by Molecular Simulations Biophysical Journal. 90: 3428-3433. PMID 16500960 DOI: 10.1529/Biophysj.105.071621 |
0.331 |
|
| 2006 |
Raugei S, Carloni P. Structure and function of vanadium haloperoxidases Journal of Physical Chemistry B. 110: 3747-3758. PMID 16494433 DOI: 10.1021/Jp054901B |
0.632 |
|
| 2006 |
Spiegel K, Rothlisberger U, Carloni P. Duocarmycins Binding to DNA Investigated by Molecular Simulation Journal of Physical Chemistry B. 110: 3647-3660. PMID 16494420 DOI: 10.1021/Jp0548265 |
0.395 |
|
| 2006 |
Magistrato A, Ruggerone P, Spiegel K, Carloni P, Reedijk J. Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulations. The Journal of Physical Chemistry. B. 110: 3604-13. PMID 16494416 DOI: 10.1021/Jp054828P |
0.35 |
|
| 2006 |
Vidossich P, Carloni P. Binding of phosphinate and phosphonate inhibitors to aspartic proteases: a first-principles study. Journal of Physical Chemistry B. 110: 1437-1442. PMID 16471695 DOI: 10.1021/Jp0544639 |
0.388 |
|
| 2006 |
De Vivo M, Cavalli A, Bottegoni G, Carloni P, Recanatini M. Role of phosphorylated Thr160 for the activation of the CDK2/Cyclin A complex Proteins: Structure, Function and Genetics. 62: 89-98. PMID 16292742 DOI: 10.1002/Prot.20697 |
0.327 |
|
| 2006 |
Neri M, Anselmi C, Carnevale V, Vargiu AV, Carloni P. Molecular dynamics simulations of outer-membrane protease T from E. coli based on a hybrid coarse-grained/atomistic potential Journal of Physics: Condensed Matter. 18. DOI: 10.1088/0953-8984/18/14/S16 |
0.589 |
|
| 2006 |
Cavallari M, Ghio C, Monti S, Ferrario M, Maritan A, Carloni P. Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding Journal of Molecular Structure-Theochem. 769: 111-121. DOI: 10.1016/J.Theochem.2006.04.042 |
0.402 |
|
| 2006 |
Miani A, Carloni P, Raugei S. A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems Chemical Physics Letters. 427: 230-235. DOI: 10.1016/J.Cplett.2006.06.063 |
0.321 |
|
| 2006 |
Raugei S, Gervasio FL, Carloni P. DFT modeling of biological systems Physica Status Solidi B-Basic Solid State Physics. 243: 2500-2515. DOI: 10.1002/Pssb.200642096 |
0.3 |
|
| 2005 |
Neri M, Anselmi C, Cascella M, Maritan A, Carloni P. Coarse-grained model of proteins incorporating atomistic detail of the active site. Physical Review Letters. 95: 218102. PMID 16384187 DOI: 10.1103/Physrevlett.95.218102 |
0.393 |
|
| 2005 |
Pantano S, Marcello A, Ferrari A, Gaudiosi D, Sabò A, Pellegrini V, Beltram F, Giacca M, Carloni P. Insights on HIV-1 Tat:P/CAF bromodomain molecular recognition from in vivo experiments and molecular dynamics simulations. Proteins. 62: 1062-1073. PMID 16362936 DOI: 10.1002/Prot.20805 |
0.387 |
|
| 2005 |
Fiorin G, Biekofsky RR, Pastore A, Carloni P. Unwinding the helical linker of calcium-loaded calmodulin: a molecular dynamics study. Proteins. 61: 829-839. PMID 16193483 DOI: 10.1002/Prot.20597 |
0.404 |
|
| 2005 |
Dal Peraro M, Raugei S, Carloni P, Klein ML. Solute-solvent charge transfer in aqueous solution. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1715-8. PMID 16080223 DOI: 10.1002/Cphc.200500039 |
0.745 |
|
| 2005 |
Pantano S, Zaccolo M, Carloni P. Molecular basis of the allosteric mechanism of cAMP in the regulatory PKA subunit. Febs Letters. 579: 2679-2685. PMID 15862309 DOI: 10.1016/J.Febslet.2005.02.084 |
0.398 |
|
| 2005 |
Cascella M, Micheletti C, Rothlisberger U, Carloni P. Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteases. Journal of the American Chemical Society. 127: 3734-3742. PMID 15771507 DOI: 10.1021/Ja044608+ |
0.334 |
|
| 2004 |
Pantano S, Carloni P. Comparative analysis of HIV-1 Tat variants. Proteins. 58: 638-643. PMID 15609368 DOI: 10.1002/Prot.20323 |
0.351 |
|
| 2004 |
Raugei S, Cascella M, Carloni P. A proficient enzyme: Insights on the mechanism of orotidine monophosphate decarboxylase from computer simulations Journal of the American Chemical Society. 126: 15730-15737. PMID 15571395 DOI: 10.1021/Ja0455143 |
0.664 |
|
| 2004 |
Dal Peraro M, Llarrull LI, Rothlisberger U, Vila AJ, Carloni P. Water-assisted reaction mechanism of monozinc beta-lactamases. Journal of the American Chemical Society. 126: 12661-8. PMID 15453800 DOI: 10.1021/Ja048071B |
0.624 |
|
| 2004 |
Vidossich P, Cascella M, Carloni P. Dynamics and energetics of water permeation through the aquaporin channel. Proteins. 55: 924-931. PMID 15146490 DOI: 10.1002/Prot.10642 |
0.379 |
|
| 2004 |
Micheletti C, Carloni P, Maritan A. Accurate and efficient description of protein vibrational dynamics: comparing molecular dynamics and Gaussian models. Proteins. 55: 635-645. PMID 15103627 DOI: 10.1002/Prot.20049 |
0.372 |
|
| 2004 |
Compoint M, Carloni P, Ramseyer C, Girardet C. Molecular dynamics study of the KcsA channel at 2.0-A resolution: stability and concerted motions within the pore. Biochimica Et Biophysica Acta. 1661: 26-39. PMID 14967472 DOI: 10.1016/J.Bbamem.2003.11.019 |
0.32 |
|
| 2004 |
Dal Peraro M, Vila AJ, Carloni P. Substrate binding to mononuclear metallo-beta-lactamase from Bacillus cereus. Proteins. 54: 412-23. PMID 14747990 DOI: 10.1002/Prot.10554 |
0.639 |
|
| 2004 |
Pantano S, Tyagi M, Giacca M, Carloni P. Molecular dynamics simulations on HIV-1 Tat. European Biophysics Journal. 33: 344-351. PMID 14608449 DOI: 10.1007/S00249-003-0358-Z |
0.39 |
|
| 2004 |
Musiani F, Carloni P, Ciurli S. The Asn 38-Cys 84 H-bond in plastocyanin Journal of Physical Chemistry B. 108: 7495-7499. DOI: 10.1021/Jp037834Z |
0.348 |
|
| 2004 |
Piana S, Bucher D, Carloni P, Rothlisberger U. Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations Journal of Physical Chemistry B. 108: 11139-11149. DOI: 10.1021/Jp037651C |
0.368 |
|
| 2004 |
Spiegel K, Rothlisberger U, Carloni P. Cisplatin binding to DNA oligomers from hybrid Car-Parrinello/molecular dynamics simulations Journal of Physical Chemistry B. 108: 2699-2707. DOI: 10.1021/Jp036230S |
0.328 |
|
| 2004 |
Cascella M, Raugei S, Carloni P. Formamide Hydrolysis Investigated by Multiple-Steering ab Initio Molecular Dynamics Journal of Physical Chemistry B. 108: 369-375. DOI: 10.1021/Jp035458C |
0.366 |
|
| 2003 |
Costa V, Nistri A, Cavalli A, Carloni P. A structural model of agonist binding to the alpha3beta4 neuronal nicotinic receptor. British Journal of Pharmacology. 140: 921-31. PMID 14504134 DOI: 10.1038/Sj.Bjp.0705498 |
0.311 |
|
| 2003 |
Punta M, Cavalli A, Torre V, Carloni P. Molecular modeling studies on CNG channel from bovine retinal rod: a structural model of the cyclic nucleotide-binding domain. Proteins. 52: 332-8. PMID 12866047 DOI: 10.1002/Prot.10324 |
0.369 |
|
| 2003 |
Dal Peraro M, Vila AJ, Carloni P. Protonation state of Asp120 in the binuclear active site of the metallo-beta-lactamase from Bacteroides fragilis. Inorganic Chemistry. 42: 4245-7. PMID 12844290 DOI: 10.1021/Ic026059J |
0.629 |
|
| 2003 |
Sulpizi M, Laio A, VandeVondele J, Cattaneo A, Rothlisberger U, Carloni P. Reaction mechanism of caspases: insights from QM/MM Car-Parrinello simulations. Proteins. 52: 212-24. PMID 12833545 DOI: 10.1002/Prot.10275 |
0.618 |
|
| 2003 |
Settanni G, Cattaneo A, Carloni P. Molecular dynamics simulations of the NGF-TrkA domain 5 complex and comparison with biological data. Biophysical Journal. 84: 2282-92. PMID 12668437 DOI: 10.1016/S0006-3495(03)75034-6 |
0.397 |
|
| 2003 |
Sulpizi M, Rothlisberger U, Carloni P. Molecular dynamics studies of caspase-3. Biophysical Journal. 84: 2207-2215. PMID 12668429 DOI: 10.1016/S0006-3495(03)75026-7 |
0.365 |
|
| 2003 |
Giorgetti A, Carloni P. Molecular modeling of ion channels: structural predictions Current Opinion in Chemical Biology. 7: 150-156. PMID 12547440 DOI: 10.1016/S1367-5931(02)00012-1 |
0.319 |
|
| 2003 |
Costa V, Carloni P. Calcium binding to the transmembrane domain of the sarcoplasmic reticulum Ca2+-ATPase: Insights from molecular modeling Proteins: Structure, Function and Genetics. 50: 104-113. PMID 12471603 DOI: 10.1002/Prot.10219 |
0.341 |
|
| 2003 |
Carloni P, Rothlisberger U, Parrinello M. The role and perspective of ab initio molecular dynamics in the study of biological systems. Accounts of Chemical Research. 35: 455-64. PMID 12069631 DOI: 10.1021/Ar010018U |
0.506 |
|
| 2003 |
Sulpizi M, Carloni P, Hutter J, Rothlisberger U. A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution Physical Chemistry Chemical Physics. 5: 4798-4805. DOI: 10.1039/B305846H |
0.575 |
|
| 2003 |
Spiegel K, Carloni P. Electrostatic role of phosphate 2485 in the large ribosomal unit from H. marismortui Journal of Physical Chemistry B. 107: 2091-2097. DOI: 10.1021/Jp026572I |
0.377 |
|
| 2002 |
Guidoni L, Carloni P. Tetraethylammonium binding to the outer mouth of the KcsA potassium channel: implications for ion permeation. Journal of Receptor and Signal Transduction Research. 22: 315-31. PMID 12503624 DOI: 10.1081/Rrs-120014604 |
0.356 |
|
| 2002 |
Gervasio FL, Carloni P, Parrinello M. Electronic structure of wet DNA. Physical Review Letters. 89: 108102. PMID 12225230 DOI: 10.1103/Physrevlett.89.108102 |
0.447 |
|
| 2002 |
Dal Peraro M, Vila AJ, Carloni P. Structural determinants and hydrogen-bond network of the mononuclear zinc(II)-beta-lactamase active site. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 7: 704-12. PMID 12203007 DOI: 10.1007/S00775-002-0346-2 |
0.627 |
|
| 2002 |
Pantano S, Tyagi M, Giacca M, Carloni P. Amino Acid Modification in the HIV-1 Tat Basic Domain: Insights from Molecular Dynamics and in vivo Functional Studies Journal of Molecular Biology. 318: 1331-1339. PMID 12083521 DOI: 10.1016/S0022-2836(02)00217-6 |
0.327 |
|
| 2002 |
Piana S, Carloni P, Parrinello M. Role of conformational fluctuations in the enzymatic reaction of HIV-1 protease. Journal of Molecular Biology. 319: 567-83. PMID 12051929 DOI: 10.1016/S0022-2836(02)00301-7 |
0.516 |
|
| 2002 |
Guidoni L, Carloni P. Potassium permeation through the KcsA channel: a density functional study. Biochimica Et Biophysica Acta. 1563: 1-6. PMID 12007618 DOI: 10.1016/S0005-2736(02)00349-8 |
0.351 |
|
| 2002 |
Cavalli A, Carloni P. Enzymatic GTP hydrolysis: insights from an ab initio molecular dynamics study. Journal of the American Chemical Society. 124: 3763-3768. PMID 11929266 DOI: 10.1021/Ja015821Y |
0.393 |
|
| 2002 |
Pantano S, Alber F, Lamba D, Carloni P. NADH interactions with WT- and S94A-acyl carrier protein reductase from Mycobacterium tuberculosis: an ab initio study. Proteins. 47: 62-68. PMID 11870865 DOI: 10.1002/Prot.1177 |
0.396 |
|
| 2002 |
Cascella M, Guidoni L, Maritan A, Rothlisberger U, Carloni P. Multiple Steering Molecular Dynamics Applied to Water Exchange at Alkali Ions The Journal of Physical Chemistry B. 106: 13027-13032. DOI: 10.1021/Jp026209B |
0.331 |
|
| 2002 |
Carloni P. Density Functional Theory‐Based Molecular Dynamics of Biological Systems Quantitative Structure-Activity Relationships. 21: 166-172. DOI: 10.1002/1521-3838(200207)21:2<166::Aid-Qsar166>3.0.Co;2-3 |
0.353 |
|
| 2001 |
Piana S, Sebastiani D, Carloni P, Parrinello M. Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site. Journal of the American Chemical Society. 123: 8730-7. PMID 11535077 DOI: 10.1021/Ja003145E |
0.451 |
|
| 2001 |
Peraro MD, Alber F, Carloni P. Ser133 phosphate-KIX interactions in the CREB-CBP complex: an ab initio molecular dynamics study European Biophysics Journal. 30: 75-81. PMID 11372536 DOI: 10.1007/S002490000112 |
0.388 |
|
| 2001 |
Cecconi F, Micheletti C, Carloni P, Maritan A. Molecular dynamics studies on HIV-1 protease drug resistance and folding pathways. Proteins. 43: 365-72. PMID 11340653 DOI: 10.1002/Prot.1049 |
0.349 |
|
| 2001 |
Carloni P, Rothlisberger U. Simulations of enzymatic systems: Perspectives from Car-Parrinello molecular dynamics simulations Theoretical and Computational Chemistry. 9: 215-251. DOI: 10.1016/S1380-7323(01)80007-8 |
0.34 |
|
| 2000 |
Alber F, Carloni P. Ab initio molecular dynamics studies on HIV-1 reverse transcriptase triphosphate binding site: implications for nucleoside-analog drug resistance. Protein Science. 9: 2535-2546. PMID 11206075 DOI: 10.1110/Ps.9.12.2535 |
0.347 |
|
| 2000 |
Guidoni L, Torre V, Carloni P. Water and potassium dynamics inside the KcsA K(+) channel. Febs Letters. 477: 37-42. PMID 10899307 DOI: 10.1016/S0014-5793(00)01712-9 |
0.323 |
|
| 2000 |
Rothlisberger U, Carloni P, Doclo K, Parrinello M. A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulations. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 5: 236-50. PMID 10819469 DOI: 10.1007/S007750050368 |
0.521 |
|
| 2000 |
Piana S, Carloni P. Conformational flexibility of the catalytic Asp dyad in HIV-1 protease: An ab initio study on the free enzyme. Proteins. 39: 26-36. PMID 10737924 DOI: 10.1002/(Sici)1097-0134(20000401)39:1<26::Aid-Prot3>3.0.Co;2-N |
0.423 |
|
| 2000 |
Carloni P, Sprik aM, Andreoni W. Key Steps of the cis-Platin-DNA Interaction: Density Functional Theory-Based Molecular Dynamics Simulations Journal of Physical Chemistry B. 104: 823-835. DOI: 10.1021/Jp992590X |
0.379 |
|
| 2000 |
and MS, Carloni P. Cation-π versus OH-π Interactions in Proteins: A Density Functional Study Journal of Physical Chemistry B. 104: 10087-10091. DOI: 10.1021/Jp000787F |
0.327 |
|
| 1999 |
Clementi C, Carloni P, Maritan A. Protein design is a key factor for subunit–subunit association Proceedings of the National Academy of Sciences of the United States of America. 96: 9616-9621. PMID 10449742 DOI: 10.1073/Pnas.96.17.9616 |
0.315 |
|
| 1999 |
Alber F, Folkers G, Carloni P. Dimethyl Phosphate: Stereoelectronic versus Environmental Effects Journal of Physical Chemistry B. 103: 6121-6126. DOI: 10.1021/Jp9901038 |
0.332 |
|
| 1999 |
Alber F, Folkers G, Carloni P. Conformational analysis of dimethyl phosphate in aqueous solution: A density functional theory-based molecular dynamics study Journal of Molecular Structure: Theochem. 489: 237-245. DOI: 10.1016/S0166-1280(99)00057-3 |
0.372 |
|
| 1999 |
Rothlisberger U, Carloni P. Ab initio molecular dynamics studies of a synthetic biomimetic model of galactose oxidase International Journal of Quantum Chemistry. 73: 209-218. DOI: 10.1002/(Sici)1097-461X(1999)73:2<209::Aid-Qua14>3.0.Co;2-B |
0.368 |
|
| 1997 |
Carloni P, Andreoni W, Parrinello M. Self-Assembled Peptide Nanotubes from First Principles Physical Review Letters. 79: 761-764. DOI: 10.1103/Physrevlett.79.761 |
0.387 |
|
| 1996 |
Hutter J, Carloni P, Parrinello M. Nonempirical Calculations of a Hydrated RNA Duplex Journal of the American Chemical Society. 118: 8710-8712. DOI: 10.1021/Ja9612209 |
0.643 |
|
| 1996 |
Banci L, Carloni P, Diaz A, Savellini GG. Molecular dynamics calculations on peroxidases: the effect of calcium ions on protein structure Journal of Biological Inorganic Chemistry. 1: 264-272. DOI: 10.1007/S007750050052 |
0.434 |
|
| 1995 |
Carloni P, Bloechl PE, Parrinello M. Electronic structure of the Cu, Zn superoxide dismutase active site and its interactions with the substrate The Journal of Physical Chemistry. 99: 1338-1348. DOI: 10.1021/J100004A039 |
0.44 |
|
| 1995 |
Tornaghi E, Andreoni W, Carloni P, Hutter J, Parrinello M. Carboplatin versus cisplatin: density functional approach to their molecular properties Chemical Physics Letters. 246: 469-474. DOI: 10.1016/0009-2614(95)01099-2 |
0.641 |
|
| 1995 |
Carloni P, Andreoni W, Hutter J, Curioni A, Giannozzi P, Parrinello M. Structure And Bonding In Cisplatin And Other Pt(Ii) Complexes Chemical Physics Letters. 234: 50-56. DOI: 10.1016/0009-2614(94)01488-H |
0.615 |
|
| 1994 |
Banci L, Carloni P, Orioli PL. Molecular dynamics studies on mutants of Cu,Zn superoxide dismutase: the functional role of charged residues in the electrostatic loop VII. Proteins. 18: 216-30. PMID 8202463 DOI: 10.1002/Prot.340180303 |
0.671 |
|
| 1994 |
Mangani S, Orioli PL, Scozzafava A, Messori L, Carloni P. EXAFS studies of Fe(III)-phosvitin at high metal to protein ratios. Biometals : An International Journal On the Role of Metal Ions in Biology, Biochemistry, and Medicine. 7: 104-8. PMID 8148611 DOI: 10.1007/Bf00140479 |
0.542 |
|
| 1994 |
Banci L, Bertini I, Bruni B, Carloni P, Luchinat C, Mangani S, Orioli PL, Piccioli M, Rypniewski W, Ripniewski W, Wilson KS. X-ray, NMR and molecular dynamics studies on reduced bovine superoxide dismutase: implications for the mechanism. Biochemical and Biophysical Research Communications. 202: 1088-95. PMID 8048922 DOI: 10.1006/Bbrc.1994.2040 |
0.667 |
|
| 1994 |
Banci L, Carloni P, Savellini GG. Molecular Dynamics Studies on Peroxidases: A Structural Model for Horse Radish Peroxidase and a Substrate Adduct Biochemistry. 33: 12356-12366. PMID 7918458 DOI: 10.1021/Bi00207A002 |
0.575 |
|
| 1994 |
Mangani S, Orioli PL, Carloni P. EXAFS investigation on nickel substituted Cu,Zn bovine superoxide dismutase Inorganica Chimica Acta. 216: 121-124. DOI: 10.1016/0020-1693(93)03704-E |
0.517 |
|
| 1993 |
Banci L, Bertini I, Capozzi F, Carloni P, Ciurli S, Luchinat C, Piccioli M. The iron-sulfur cluster in the oxidized high-potential iron protein from Ectothiorhodospira halophila Journal of the American Chemical Society. 115: 3431-3440. DOI: 10.1021/Ja00062A005 |
0.492 |
|
| 1993 |
Banci L, Bertini I, Capozzi F, Carloni P, Ciurli S, Luchinat C, Piccioli M. The iron-sulfur cluster in the oxidized high-potential iron protein from Ectothiorhodospira halophila Journal of the American Chemical Society. 115: 3431-3440. DOI: 10.1021/ja00062a005 |
0.346 |
|
| 1992 |
Mangani S, Carloni P, Orioli P. Crystal structure of the complex between carboxypeptidase A and the biproduct analog inhibitor L-benzylsuccinate at 2.0 A resolution. Journal of Molecular Biology. 223: 573-8. PMID 1738164 DOI: 10.1016/0022-2836(92)90671-6 |
0.576 |
|
| 1992 |
Mangani S, Carloni P, Orioli P. X-ray diffraction study of the interaction between carboxypeptidase A and (S)-(+)-1-amino-2-phenylethyl phosphonic acid. European Journal of Biochemistry. 203: 173-7. PMID 1730223 DOI: 10.1111/J.1432-1033.1992.TB19843.X |
0.559 |
|
| 1992 |
Banci L, Bertini I, Carloni P, Luchinat C, Orioli PL. Molecular dynamics simulations on HiPIP from Chromatium vinosum and comparison with NMR data Journal of the American Chemical Society. 114: 10683-10689. DOI: 10.1021/Ja00053A001 |
0.702 |
|
| 1992 |
Banci L, Carloni P, Penna GL, Orioli PL. Molecular dynamics studies on superoxide dismutase and its mutants: the structural and functional role of Arg 143 Journal of the American Chemical Society. 114: 6994-7001. DOI: 10.1021/Ja00044A007 |
0.706 |
|
| 1992 |
Mangani S, Carloni P, Orioli P. X-ray diffraction studies on carboxypeptidase A complexes: the zinc stereochemistry Coordination Chemistry Reviews. 120: 309-324. DOI: 10.1016/0010-8545(92)80057-X |
0.505 |
|
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