| Year |
Citation |
Score |
| 2021 |
Palermo G, Spinello A, Saha A, Magistrato A. Frontiers of metal-coordinating drug design. Expert Opinion On Drug Discovery. 16: 497-511. PMID 33874825 DOI: 10.1080/17460441.2021.1851188 |
0.578 |
|
| 2021 |
Borišek J, Casalino L, Saltalamacchia A, Mays SG, Malcovati L, Magistrato A. Atomic-Level Mechanism of Pre-mRNA Splicing in Health and Disease. Accounts of Chemical Research. 54: 144-154. PMID 33317262 DOI: 10.1021/acs.accounts.0c00578 |
0.328 |
|
| 2020 |
Janoš P, Spinello A, Magistrato A. All-atom simulations to studying metallodrugs/target interactions. Current Opinion in Chemical Biology. 61: 1-8. PMID 32781390 DOI: 10.1016/J.Cbpa.2020.07.005 |
0.356 |
|
| 2020 |
Zhang C, Schilirò T, Gea M, Bianchi S, Spinello A, Magistrato A, Gilardi G, Di Nardo G. Molecular Basis for Endocrine Disruption by Pesticides Targeting Aromatase and Estrogen Receptor. International Journal of Environmental Research and Public Health. 17. PMID 32764486 DOI: 10.3390/Ijerph17165664 |
0.312 |
|
| 2020 |
Spinello A, Saltalamacchia A, Magistrato A. Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? Insights from All-Atoms Simulations. The Journal of Physical Chemistry Letters. PMID 32463239 DOI: 10.1021/Acs.Jpclett.0C01148 |
0.319 |
|
| 2020 |
Perkal O, Qasem Z, Turgeman M, Schwartz R, Gevorkyan-Airapetov L, Pavlin M, Magistrato A, Major DT, Ruthstein S. Cu(I) Controls Conformational States in Human Atox1 Metallochaperone: An EPR and Multiscale Simulation Study. The Journal of Physical Chemistry. B. PMID 32396355 DOI: 10.1021/Acs.Jpcb.0C01744 |
0.346 |
|
| 2020 |
Saltalamacchia A, Casalino L, Borišek J, Batista VS, Rivalta I, Magistrato A. Decrypting the information exchange pathways across the spliceosome machinery. Journal of the American Chemical Society. PMID 32275149 DOI: 10.1021/Jacs.0C02036 |
0.364 |
|
| 2020 |
Ritacco I, Saltalamacchia A, Spinello A, Ippoliti E, Magistrato A. All-Atom Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of Its Partner CYP450s. The Journal of Physical Chemistry Letters. 1189-1193. PMID 31986051 DOI: 10.1021/Acs.Jpclett.9B03798 |
0.351 |
|
| 2020 |
Borišek J, Magistrato A. All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome Acs Catalysis. 10: 5328-5334. DOI: 10.1021/Acscatal.0C00390 |
0.349 |
|
| 2019 |
Borišek J, Saltalamacchia A, Gallì A, Palermo G, Molteni E, Malcovati L, Magistrato A. Disclosing the Impact of Carcinogenic SF3b Mutations on Pre-mRNA Recognition Via All-Atom Simulations. Biomolecules. 9. PMID 31640290 DOI: 10.3390/biom9100633 |
0.626 |
|
| 2019 |
Borišek J, Saltalamacchia A, Spinello A, Magistrato A. Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators. Journal of Chemical Information and Modeling. PMID 31539251 DOI: 10.1021/Acs.Jcim.9B00635 |
0.422 |
|
| 2019 |
Lenarčič T, Pirc K, Hodnik V, Albert I, Borišek J, Magistrato A, Nürnberger T, Podobnik M, Anderluh G. Molecular basis for functional diversity among microbial Nep1-like proteins. Plos Pathogens. 15: e1007951. PMID 31479498 DOI: 10.1371/Journal.Ppat.1007951 |
0.336 |
|
| 2019 |
Casalino L, Magistrato A. Unraveling the Molecular Mechanism of Pre-mRNA Splicing From Multi-Scale Simulations. Frontiers in Molecular Biosciences. 6: 62. PMID 31448284 DOI: 10.3389/Fmolb.2019.00062 |
0.407 |
|
| 2019 |
Qasem Z, Pavlin M, Ritacco I, Gevorkyan-Airapetov L, Magistrato A, Ruthstein S. The pivotal role of MBD4-ATP7B in the human Cu(i) excretion path as revealed by EPR experiments and all-atom simulations. Metallomics : Integrated Biometal Science. PMID 31187846 DOI: 10.1039/C9Mt00067D |
0.316 |
|
| 2019 |
Ritacco I, Spinello A, Ippoliti E, Magistrato A. The Post-Translational Regulation of CYP450s Metabolism as Revealed by All-Atoms Simulations of the Aromatase Enzyme. Journal of Chemical Information and Modeling. PMID 31033287 DOI: 10.1021/Acs.Jcim.9B00157 |
0.332 |
|
| 2019 |
Sgrignani J, Casalino L, Doro F, Spinello A, Magistrato A. Can multiscale simulations unravel the function of metallo-enzymes to improve knowledge-based drug discovery? Future Medicinal Chemistry. PMID 30938544 DOI: 10.4155/Fmc-2018-0495 |
0.414 |
|
| 2019 |
Palermo G, Casalino L, Magistrato A, Andrew McCammon J. Understanding the mechanistic basis of non-coding RNA through molecular dynamics simulations. Journal of Structural Biology. PMID 30880083 DOI: 10.1016/J.Jsb.2019.03.004 |
0.655 |
|
| 2019 |
Spinello A, Martini S, Berti F, Pennati M, Pavlin M, Sgrignani J, Grazioso G, Colombo G, Zaffaroni N, Magistrato A. Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer. European Journal of Medicinal Chemistry. 168: 253-262. PMID 30822713 DOI: 10.1016/J.Ejmech.2019.02.045 |
0.307 |
|
| 2019 |
Spinello A, Ritacco I, Magistrato A. The Catalytic Mechanism of Steroidogenic Cytochromes P450 from All-Atom Simulations: Entwinement with Membrane Environment, Redox Partners, and Post-Transcriptional Regulation Catalysts. 9: 81. DOI: 10.3390/Catal9010081 |
0.375 |
|
| 2019 |
Casalino L, Palermo G, Spinello A, Roethlisberger U, Magistrato A. Pre-mRNA Splicing: The Gene Maturation Symphony of the Intron Lariat Spliceosome Revealed by Molecular Dynamics Simulations Biophysical Journal. 116: 299a. DOI: 10.1016/J.Bpj.2018.11.1619 |
0.685 |
|
| 2018 |
Casalino L, Palermo G, Spinello A, Rothlisberger U, Magistrato A. All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome. Proceedings of the National Academy of Sciences of the United States of America. PMID 29891649 DOI: 10.1073/Pnas.1802963115 |
0.668 |
|
| 2018 |
Spinello A, Pavlin M, Casalino L, Magistrato A. A Dehydrogenase Dual Hydrogen Abstraction Mechanism promotes Estrogen Biosynthesis. Can we Expand the Functional Annotation of the Aromatase Enzyme? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29770981 DOI: 10.1002/Chem.201802025 |
0.35 |
|
| 2018 |
Pavlin M, Spinello A, Pennati M, Zaffaroni N, Gobbi S, Bisi A, Colombo G, Magistrato A. A Computational Assay of Estrogen Receptor α Antagonists Reveals the Key Common Structural Traits of Drugs Effectively Fighting Refractory Breast Cancers. Scientific Reports. 8: 649. PMID 29330437 DOI: 10.1038/S41598-017-17364-4 |
0.327 |
|
| 2017 |
Magistrato A. Direct in silico visualization of ligands channelling through proteins: The next-generation frontier of computational biology: Comment on 'Ligand diffusion via enhanced sampling molecular dynamics' by Jakub Rydzewski and Wieslaw Nowak. Physics of Life Reviews. 22: 82-84. PMID 28818495 DOI: 10.1016/J.Plrev.2017.08.004 |
0.305 |
|
| 2017 |
Spinello A, Magistrato A. An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era. Expert Opinion On Drug Discovery. 12: 813-825. PMID 28604114 DOI: 10.1080/17460441.2017.1340272 |
0.347 |
|
| 2017 |
Magistrato A, Sgrignani J, Krause R, Cavalli A. Single or Multiple Access Channels to the CYP450s Active Site? an Answer from Free Energy Simulations of the Human Aromatase Enzyme. The Journal of Physical Chemistry Letters. PMID 28423275 DOI: 10.1021/Acs.Jpclett.7B00697 |
0.335 |
|
| 2016 |
Casalino L, Palermo G, Abdurakhmonova N, Rothlisberger U, Magistrato A. Development of Site-Specific Mg(2+)-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations. Journal of Chemical Theory and Computation. PMID 28001405 DOI: 10.1021/Acs.Jctc.6B00905 |
0.643 |
|
| 2016 |
Sgrignani J, Cavalli A, Colombo G, Magistrato A. Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations. Mini Reviews in Medicinal Chemistry. 16: 1112-24. PMID 27337972 DOI: 10.2174/1389557516666160623101129 |
0.395 |
|
| 2016 |
Casalino L, Palermo G, Rothlisberger U, Magistrato A. Who Activates the Nucleophile in Ribozyme Catalysis? An Answer from the Splicing Mechanism of Group II Introns. Journal of the American Chemical Society. 138: 10374-7. PMID 27309711 DOI: 10.1021/Jacs.6B01363 |
0.653 |
|
| 2016 |
Palermo G, Magistrato A, Riedel T, von Erlach T, Davey CA, Dyson PJ, Rothlisberger U. Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies. Chemmedchem. 11: 1199-210. PMID 26634638 DOI: 10.1002/Cmdc.201500478 |
0.65 |
|
| 2016 |
Bisha I, Magistrato A. The molecular mechanism of secondary sodium symporters elucidated through the lens of the computational microscope Rsc Advances. 6: 9522-9540. DOI: 10.1039/C5Ra22131E |
0.368 |
|
| 2016 |
Casalino L, Magistrato A. Structural, dynamical and catalytic interplay between Mg2+ ions and RNA. Vices and virtues of atomistic simulations Inorganica Chimica Acta. 452: 73-81. DOI: 10.1016/J.Ica.2016.02.011 |
0.352 |
|
| 2015 |
Sgrignani J, Iannuzzi M, Magistrato A. Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations Journal of Chemical Information and Modeling. 55: 2218-2226. PMID 26381712 DOI: 10.1021/Acs.Jcim.5B00249 |
0.351 |
|
| 2015 |
Napolitano LM, Bisha I, De March M, Marchesi A, Arcangeletti M, Demitri N, Mazzolini M, Rodriguez A, Magistrato A, Onesti S, Laio A, Torre V. A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels. Proceedings of the National Academy of Sciences of the United States of America. 112: E3619-28. PMID 26100907 DOI: 10.1073/Pnas.1503334112 |
0.575 |
|
| 2015 |
Sgrignani J, Magistrato A. QM/MM MD Simulations on the Enzymatic Pathway of the Human Flap Endonuclease (hFEN1) Elucidating Common Cleavage Pathways to RNase H Enzymes Acs Catalysis. 5: 3864-3875. DOI: 10.1021/Acscatal.5B00178 |
0.318 |
|
| 2014 |
Bisha I, Rodriguez A, Laio A, Magistrato A. Metadynamics simulations reveal a Na+ independent exiting path of galactose for the inward-facing conformation of vSGLT. Plos Computational Biology. 10: e1004017. PMID 25522004 DOI: 10.1371/Journal.Pcbi.1004017 |
0.58 |
|
| 2014 |
Sgrignani J, Bon M, Colombo G, Magistrato A. Computational approaches elucidate the allosteric mechanism of human aromatase inhibition: a novel possible route to Small-molecule regulation of CYP450s activities? Journal of Chemical Information and Modeling. 54: 2856-68. PMID 25178092 DOI: 10.1021/Ci500425Y |
0.345 |
|
| 2014 |
Vargiu AV, Magistrato A. Atomistic-level portrayal of drug-DNA Interplay: a history of courtships and meetings revealed by molecular simulations. Chemmedchem. 9: 1966-81. PMID 25099999 DOI: 10.1002/Cmdc.201402203 |
0.406 |
|
| 2014 |
Franco D, Vargiu AV, Magistrato A. Ru[(bpy)₂(dppz)]²⁺ and Rh[(bpy)₂(chrysi)]³⁺ targeting double strand DNA: the shape of the intercalating ligand tunes the free energy landscape of deintercalation. Inorganic Chemistry. 53: 7999-8008. PMID 25055302 DOI: 10.1021/Ic5008523 |
0.307 |
|
| 2014 |
Bisha I, Rodriguez A, Sgrignani J, Magistrato A, Laio A. Sodium-Galactose Transporter: The First Steps of the Transport Mechanism Investigated by Molecular Dynamics Biophysical Journal. 106: 365a-366a. DOI: 10.1016/J.Bpj.2013.11.2073 |
0.586 |
|
| 2013 |
Bisha I, Laio A, Magistrato A, Giorgetti A, Sgrignani J. A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations. Journal of Chemical Theory and Computation. 9: 1240-6. PMID 26588767 DOI: 10.1021/Ct3008233 |
0.598 |
|
| 2013 |
De Leo F, Sgrignani J, Bonifazi D, Magistrato A. Structural and dynamic properties of monoclonal antibodies immobilized on CNTs: a computational study. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 12281-93. PMID 23893827 DOI: 10.1002/Chem.201301376 |
0.338 |
|
| 2013 |
Franco D, Sgrignani J, Bussi G, Magistrato A. Structural role of uracil DNA glycosylase for the recognition of uracil in DNA duplexes. Clues from atomistic simulations. Journal of Chemical Information and Modeling. 53: 1371-87. PMID 23705837 DOI: 10.1021/Ci4001647 |
0.35 |
|
| 2013 |
Sgrignani J, Magistrato A. First-principles modeling of biological systems and structure-based drug-design. Current Computer-Aided Drug Design. 9: 15-34. PMID 23106775 DOI: 10.2174/1573409911309010003 |
0.33 |
|
| 2012 |
Sgrignani J, Magistrato A. Influence of the membrane lipophilic environment on the structure and on the substrate access/egress routes of the human aromatase enzyme. A computational study. Journal of Chemical Information and Modeling. 52: 1595-606. PMID 22621202 DOI: 10.1021/Ci300151H |
0.329 |
|
| 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 |
0.622 |
|
| 2012 |
Vargiu AV, Magistrato A. Detecting DNA mismatches with metallo-insertors: a molecular simulation study. Inorganic Chemistry. 51: 2046-57. PMID 22288501 DOI: 10.1021/Ic201659V |
0.371 |
|
| 2012 |
Sgrignani J, Magistrato A. The structural role of Mg2+ ions in a class I RNA polymerase ribozyme: a molecular simulation study. The Journal of Physical Chemistry. B. 116: 2259-68. PMID 22268599 DOI: 10.1021/Jp206475D |
0.397 |
|
| 2011 |
Sgrignani J, Franco D, Magistrato A. Theoretical studies of homogeneous catalysts mimicking nitrogenase. Molecules (Basel, Switzerland). 16: 442-65. PMID 21221062 DOI: 10.3390/Molecules16010442 |
0.322 |
|
| 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 |
0.37 |
|
| 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 |
0.303 |
|
| 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 |
0.339 |
|
| 2010 |
Colombo MC, Guidoni L, Laio A, Magistrato A, Maurer P, Piana S, Rohrig U, Spiegel K, Sulpizi M, VandeVondele J, et al. ea. ChemInform Abstract: Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions Cheminform. 33: no-no. DOI: 10.1002/CHIN.200247276 |
0.596 |
|
| 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 |
0.337 |
|
| 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 |
0.598 |
|
| 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 |
0.385 |
|
| 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 |
0.388 |
|
| 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 |
0.308 |
|
| 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 |
0.302 |
|
| 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 |
0.3 |
|
| 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 |
0.317 |
|
| 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 |
0.583 |
|
| 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 |
0.35 |
|
| 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 |
0.518 |
|
| 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 |
0.331 |
|
| 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 |
0.365 |
|
| 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 |
0.432 |
|
| 2006 |
Spiegel K, Magistrato A. Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations. Organic & Biomolecular Chemistry. 4: 2507-17. PMID 16791311 DOI: 10.1039/B604263P |
0.404 |
|
| 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 |
0.358 |
|
| 2006 |
Magistrato A, Togni A, Rothlisberger U. Enantioselective Palladium-Catalyzed Hydrosilylation of Styrene: Influence of Electronic and Steric Effects on Enantioselectivity and Catalyst Design via Hybrid QM/MM Molecular Dynamics Simulations Organometallics. 25: 1151-1157. DOI: 10.1021/Om050246I |
0.39 |
|
| 2004 |
Magistrato A, Woo TK, Togni A, Rothlisberger U. Enantioselective palladium-catalyzed hydrosilylation of styrene: Detailed reaction mechanism from first-principles and hybrid QM/MM molecular dynamics simulations Organometallics. 23: 3218-3227. DOI: 10.1021/Om049969C |
0.38 |
|
| 2003 |
Magistrato A, DeGrado WF, Laio A, Rothlisberger U, VandeVondele J, Klein ML. Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab Initio and Hybrid Quantum/Classical Molecular Dynamics Simulations The Journal of Physical Chemistry B. 107: 4182-4188. DOI: 10.1021/Jp027032O |
0.693 |
|
| 2003 |
Magistrato A, Togni A, Roethlisberger U, Woo TK. Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and Combined QM/MM Molecular Dynamics Simulations Cheminform. 34. DOI: 10.1002/chin.200345275 |
0.694 |
|
| 2002 |
VandeVondele J, Magistrato A, Rothlisberger U. Cis-trans isomerization in triply-bonded ditungsten complexes: a multitude of possible pathways. Inorganic Chemistry. 40: 5780-6. PMID 11681885 DOI: 10.1021/Ic010470+ |
0.324 |
|
| 2002 |
Colombo MC, Guidoni L, Laio A, Magistrato A, Maurer P, Piana S, Röhrig U, Spiegel K, Sulpizi M, VandeVondele J, Zumstein M, Röthlisberger U. Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions Chimia International Journal For Chemistry. 56: 13-19. DOI: 10.2533/000942902777680865 |
0.72 |
|
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