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Vincenzo Carnevale - Publications

Affiliations: 
2010- Temple University, Philadelphia, PA, United States 
Area:
computational physics
Website:
https://bioinformatics.cst.temple.edu/people/person/6dce3746ff374eca5f1b6364c72fbc37
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108 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Todorovic J, Swapna I, Suma A, Carnevale V, Zakon H. Dual mechanisms contribute to enhanced voltage dependence of an electric fish potassium channel. Biophysical Journal. PMID 38429925 DOI: 10.1016/j.bpj.2024.02.028  0.373
2024 Xu P, Wang R, Zhang H, Carnevale V, Borguet E, Suntivich J. Cation Modifies Interfacial Water Structures on Platinum during Alkaline Hydrogen Electrocatalysis. Journal of the American Chemical Society. PMID 38228289 DOI: 10.1021/jacs.3c09128  0.697
2023 Zhang S, Srivastava A, Li W, Rijpkema SJ, Carnevale V, Klein ML, Wilson DA. Molecular Engineering of pH-Responsive Anchoring Systems onto Poly(ethylene glycol) Corona. Journal of the American Chemical Society. PMID 37074689 DOI: 10.1021/jacs.3c00986  0.437
2022 Zhang S, Li W, Luan J, Srivastava A, Carnevale V, Klein ML, Sun J, Wang D, Teora SP, Rijpkema SJ, Meeldijk JD, Wilson DA. Adaptive insertion of a hydrophobic anchor into a poly(ethylene glycol) host for programmable surface functionalization. Nature Chemistry. PMID 36411361 DOI: 10.1038/s41557-022-01090-0  0.477
2022 Wang R, Zou Y, Remsing RC, Ross NO, Klein ML, Carnevale V, Borguet E. Superhydrophilicity of α-alumina surfaces results from tight binding of interfacial waters to specific aluminols. Journal of Colloid and Interface Science. 628: 943-954. PMID 35964442 DOI: 10.1016/j.jcis.2022.07.164  0.777
2022 Cabezas-Bratesco D, Mcgee FA, Colenso CK, Zavala K, Granata D, Carnevale V, Opazo JC, Brauchi SE. Sequence and structural conservation reveal fingerprint residues in TRP channels. Elife. 11. PMID 35686986 DOI: 10.7554/eLife.73645  0.803
2021 Coyote-Maestas W, Nedrud D, Suma A, He Y, Matreyek KA, Fowler DM, Carnevale V, Myers CL, Schmidt D. Probing ion channel functional architecture and domain recombination compatibility by massively parallel domain insertion profiling. Nature Communications. 12: 7114. PMID 34880224 DOI: 10.1038/s41467-021-27342-0  0.332
2021 McGee F, Hauri S, Novinger Q, Vucetic S, Levy RM, Carnevale V, Haldane A. The generative capacity of probabilistic protein sequence models. Nature Communications. 12: 6302. PMID 34728624 DOI: 10.1038/s41467-021-26529-9  0.753
2021 Yang E, Bu W, Suma A, Carnevale V, Grasty KC, Loll PJ, Woll K, Bhanu N, Garcia BA, Eckenhoff RG, Covarrubias M. Binding Sites and the Mechanism of Action of Propofol and a Photoreactive Analogue in Prokaryotic Voltage-Gated Sodium Channels. Acs Chemical Neuroscience. 12: 3898-3914. PMID 34607428 DOI: 10.1021/acschemneuro.1c00495  0.424
2021 Xiao J, Bondarenko V, Wang Y, Suma A, Wells M, Chen Q, Tillman T, Luo Y, Yu B, Dailey WP, Eckenhoff R, Tang P, Carnevale V, Klein ML, Xu Y. Regulation and drug modulation of a voltage-gated sodium channel: Pivotal role of the S4-S5 linker in activation and slow inactivation. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34260401 DOI: 10.1073/pnas.2102285118  0.624
2021 Carnevale V, Delemotte L, Howard RJ. Molecular Dynamics Simulations of Ion Channels. Trends in Biochemical Sciences. PMID 33941431 DOI: 10.1016/j.tibs.2021.04.005  0.643
2021 Yazici AT, Gianti E, Kasimova MA, Lee BH, Carnevale V, Rohacs T. Dual regulation of TRPV1 channels by phosphatidylinositol via functionally distinct binding sites. The Journal of Biological Chemistry. 296: 100573. PMID 33766560 DOI: 10.1016/j.jbc.2021.100573  0.713
2021 Wang R, Klein ML, Carnevale V, Borguet E. Investigations of water/oxide interfaces by molecular dynamics simulations Wires Computational Molecular Science. 11. DOI: 10.1002/wcms.1537  0.565
2020 Suma A, Granata D, Thomson AS, Carnevale V, Rothberg BS. Polyamine blockade and binding energetics in the MthK potassium channel. The Journal of General Physiology. 152. PMID 32342093 DOI: 10.1085/Jgp.201912527  0.775
2020 Kasimova MA, Lynagh T, Sheikh ZP, Granata D, Borg CB, Carnevale V, Pless SA. Evolutionarily Conserved Interactions within the Pore Domain of Acid-Sensing Ion Channels. Biophysical Journal. 118: 861-872. PMID 31630811 DOI: 10.1016/j.bpj.2019.09.001  0.824
2020 Zhao S, Gianti E, Carnevale V, Rohacs T. The Molecular Mechanisms of TRMP3 Channel Regulation by Gβγ and Phosphoinositides Biophysical Journal. 118: 21a. DOI: 10.1016/j.bpj.2019.11.296  0.324
2020 Coyote-Maestas W, Suma A, Nedrud D, Carnevale V, Schmidt D. Deep Domain Insertion Profiling is a Window into Inward Rectifier K+ Channel Dynamics and Gating Biophysical Journal. 118: 320a. DOI: 10.1016/j.bpj.2019.11.1801  0.311
2019 Alkhalifa S, Jennings M, Granata D, Klein M, Wuest WM, Minbiole K, Carnevale V. Analysis of the Destabilization of Bacterial Membranes by Quaternary Ammonium Compounds: A Combined Experimental and Computational Study. Chembiochem : a European Journal of Chemical Biology. PMID 31859426 DOI: 10.1002/Cbic.201900698  0.758
2019 Wang R, Carnevale V, Klein ML, Borguet E. First-Principles Calculation of Water p Using the Newly Developed SCAN Functional. The Journal of Physical Chemistry Letters. 54-59. PMID 31834803 DOI: 10.1021/Acs.Jpclett.9B02913  0.742
2019 Chernov-Rogan T, Gianti E, Liu C, Villemure E, Cridland AP, Hu X, Ballini E, Lange W, Deisemann H, Li T, Ward SI, Hackos DH, Magnuson S, Safina B, Klein ML, ... ... Carnevale V, et al. TRPA1 modulation by piperidine carboxamides suggests an evolutionarily conserved binding site and gating mechanism. Proceedings of the National Academy of Sciences of the United States of America. PMID 31796582 DOI: 10.1073/Pnas.1913929116  0.621
2019 Sariyer IK, Gordon J, Burdo TH, Wollebo HS, Gianti E, Donadoni M, Bellizzi A, Cicalese S, Loomis R, Robinson JA, Carnevale V, Steiner J, Ozdener MH, Miller AD, Amini S, et al. Suppression of Zika Virus Infection in the Brain by the Antiretroviral Drug Rilpivirine. Molecular Therapy : the Journal of the American Society of Gene Therapy. PMID 31653397 DOI: 10.1016/J.Ymthe.2019.10.006  0.428
2019 Wang R, DelloStritto M, Remsing RC, Carnevale V, Klein ML, Borguet E. Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface The Journal of Physical Chemistry C. 123: 15618-15628. DOI: 10.1021/Acs.Jpcc.9B03054  0.777
2019 Gianti E, Klein ML, Rohacs T, Carnevale V. Activation of TRPV1 by Lipids: Can Lipid Tails Bridge the Gap between the Vanilloid Binding Site and the Peripheral Cavities? Biophysical Journal. 116: 536a. DOI: 10.1016/j.bpj.2018.11.2885  0.467
2018 Kasimova MA, Yazici AT, Yudin Y, Granata D, Klein ML, Rohacs T, Carnevale V. A hypothetical molecular mechanism for TRPV1 activation that invokes rotation of an S6 asparagine. The Journal of General Physiology. PMID 30333107 DOI: 10.1085/Jgp.201812124  0.815
2018 Hughes TET, Pumroy RA, Yazici AT, Kasimova MA, Fluck EC, Huynh KW, Samanta A, Molugu SK, Zhou ZH, Carnevale V, Rohacs T, Moiseenkova-Bell VY. Structural insights on TRPV5 gating by endogenous modulators. Nature Communications. 9: 4198. PMID 30305626 DOI: 10.1038/s41467-018-06753-6  0.732
2018 Roose B, Zemerov S, Wang Y, Kasimova M, Carnevale V, Dmochowski IJ. A Structural Basis for 129Xe Hyper-CEST Signal in TEM-1 β-Lactamase. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30151973 DOI: 10.1002/Cphc.201800624  0.674
2018 Wang Y, Yang E, Wells MM, Bondarenko V, Woll K, Carnevale V, Granata D, Klein ML, Eckenhoff RG, Dailey WP, Covarrubias M, Tang P, Xu Y. Propofol inhibits the voltage-gated sodium channel NaChBac at multiple sites. The Journal of General Physiology. PMID 30018039 DOI: 10.1085/Jgp.201811993  0.83
2018 Yang E, Granata D, Eckenhoff RG, Carnevale V, Covarrubias M. Propofol inhibits prokaryotic voltage-gated Na channels by promoting activation-coupled inactivation. The Journal of General Physiology. PMID 30018038 DOI: 10.1085/Jgp.201711924  0.787
2018 Gianti E, Carnevale V. Computational Approaches to Studying Voltage-Gated Ion Channel Modulation by General Anesthetics. Methods in Enzymology. 602: 25-59. PMID 29588033 DOI: 10.1016/bs.mie.2018.01.002  0.38
2018 Molinarolo S, Granata D, Carnevale V, Ahern CA. Mining Protein Evolution for Insights into Mechanisms of Voltage-Dependent Sodium Channel Auxiliary Subunits. Handbook of Experimental Pharmacology. 246: 33-49. PMID 29464397 DOI: 10.1007/164_2017_75  0.779
2018 Kasimova MA, Yazici A, Yudin Y, Granata D, Klein ML, Rohacs T, Carnevale V. Ion Channel Sensing: Are Fluctuations the Crux of the Matter? The Journal of Physical Chemistry Letters. PMID 29439562 DOI: 10.1021/Acs.Jpclett.7B03396  0.801
2018 Molinarolo S, Lee S, Leisle L, Lueck JD, Granata D, Carnevale V, Ahern CA. Cross-kingdom auxiliary subunit modulation of a voltage-gated Sodium channel. The Journal of Biological Chemistry. PMID 29371400 DOI: 10.1074/Jbc.Ra117.000852  0.783
2018 Gianti E, Klein M, Rohács T, Carnevale V. Molecular Insights into TRPV1 Polymodal Activation: Is Allosteric Coupling between the Toxin and the Vanilloid Binding Sites Mediated by Annular Lipids? Biophysical Journal. 114: 396a. DOI: 10.1016/j.bpj.2017.11.2190  0.5
2017 Howard RJ, Carnevale V, Delemotte L, Hellmich UA, Rothberg BS. Permeating disciplines: Overcoming barriers between molecular simulations and classical structure-function approaches in biological ion transport. Biochimica Et Biophysica Acta. PMID 29258839 DOI: 10.1016/J.Bbamem.2017.12.013  0.614
2017 Steinberg X, Kasimova MA, Cabezas-Bratesco D, Galpin JD, Ladron-de-Guevara E, Villa F, Carnevale V, Islas L, Ahern CA, Brauchi SE. Conformational dynamics in TRPV1 channels reported by an encoded coumarin amino acid. Elife. 6. PMID 29206105 DOI: 10.7554/Elife.28626  0.735
2017 Granata D, Ponzoni L, Micheletti C, Carnevale V. Patterns of coevolving amino acids unveil structural and dynamical domains. Proceedings of the National Academy of Sciences of the United States of America. 114: E10612-E10621. PMID 29183970 DOI: 10.1073/pnas.1712021114  0.731
2017 Razavi AM, Delemotte L, Berlin JR, Carnevale V, Voelz VA. Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na(+)/K(+)-ATPase ion selectivity. The Journal of Biological Chemistry. PMID 28588025 DOI: 10.1074/Jbc.M117.779090  0.617
2017 Carnevale V, Klein ML. Small molecule modulation of voltage gated sodium channels. Current Opinion in Structural Biology. 43: 156-162. PMID 28363194 DOI: 10.1016/J.Sbi.2017.02.002  0.609
2017 Delemotte L, van Keulen S, Roethlisberger U, Gianti E, Carnevale V, Klein ML. Does Proton Conduction in the Voltage-Gated Proton Channel hH V 1 Involve Grotthus Hopping via Acidic Residues? Biophysical Journal. 112: 163a-164a. DOI: 10.1016/J.Bpj.2016.11.899  0.803
2017 Yang E, Granata D, Eckenhoff R, Carnevale V, Covarrubias M. Propofol is a Potent Gating Modifier of Voltage-Gated Sodium Channels Biophysical Journal. 112: 105. DOI: 10.1016/J.Bpj.2016.11.601  0.347
2017 Colenso CK, Cabezas D, Granata D, Carnevale V, Opazo JC, Ahern CA, Brauchi SE. Intra-Molecular Connectivity in Sensory Receptors of the TRP Family Biophysical Journal. 112: 8a. DOI: 10.1016/J.Bpj.2016.11.071  0.421
2016 Gianti E, Delemotte L, Klein ML, Carnevale V. On the role of water density fluctuations in the inhibition of a proton channel. Proceedings of the National Academy of Sciences of the United States of America. PMID 27956641 DOI: 10.1073/Pnas.1609964114  0.759
2016 Kinde MN, Bondarenko V, Granata D, Bu W, Grasty KC, Loll PJ, Carnevale V, Klein ML, Eckenhoff RG, Tang P, Xu Y. Fluorine-19 NMR and computational quantification of isoflurane binding to the voltage-gated sodium channel NaChBac. Proceedings of the National Academy of Sciences of the United States of America. PMID 27856739 DOI: 10.1073/Pnas.1609939113  0.801
2016 van Keulen SC, Gianti E, Carnevale V, Klein ML, Rothlisberger U, Delemotte L. Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues? The Journal of Physical Chemistry. B. PMID 27801578 DOI: 10.1021/Acs.Jpcb.6B08339  0.734
2016 Kasimova MA, Granata D, Carnevale V. Voltage-Gated Sodium Channels: Evolutionary History and Distinctive Sequence Features. Current Topics in Membranes. 78: 261-86. PMID 27586287 DOI: 10.1016/bs.ctm.2016.05.002  0.371
2016 Granata D, Carnevale V. Accurate Estimation of the Intrinsic Dimension Using Graph Distances: Unraveling the Geometric Complexity of Datasets. Scientific Reports. 6: 31377. PMID 27510265 DOI: 10.1038/srep31377  0.691
2016 Wang Y, Roose BW, Palovcak EJ, Carnevale V, Dmochowski IJ. A Genetically Encoded β-Lactamase Reporter for Ultrasensitive (129) Xe NMR in Mammalian Cells. Angewandte Chemie (International Ed. in English). PMID 27305488 DOI: 10.1002/Anie.201604055  0.771
2016 Velisetty P, Borbiro I, Kasimova MA, Liu L, Badheka D, Carnevale V, Rohacs T. A molecular determinant of phosphoinositide affinity in mammalian TRPV channels. Scientific Reports. 6: 27652. PMID 27291418 DOI: 10.1038/srep27652  0.724
2016 Tarek M, Delemotte L, Kasimova M, Klein ML, Carnevale V. In-Silico Electrophysiology: On the Activation of Voltage-Gated Ion Channels using Molecular Dynamics Simulations Biophysical Journal. 110: 107a. DOI: 10.1016/J.Bpj.2015.11.633  0.761
2015 Mohamed SM, Elokely KM, Bachkeet EY, Bayoumib SA, Carnevale V, Klein ML, Cutler SJ, Ross SA. New Glycosides and Trypanocidal Metabolites from Vangueria edulis. Natural Product Communications. 10: 1897-900. PMID 26749819 DOI: 10.1177/1934578X1501001121  0.416
2015 Elokely K, Velisetty P, Delemotte L, Palovcak E, Klein ML, Rohacs T, Carnevale V. Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin. Proceedings of the National Academy of Sciences of the United States of America. PMID 26719417 DOI: 10.1073/Pnas.1517288113  0.8
2015 Covarrubias M, Barber AF, Carnevale V, Treptow W, Eckenhoff RG. Mechanistic Insights into the Modulation of Voltage-Gated Ion Channels by Inhalational Anesthetics. Biophysical Journal. 109: 2003-11. PMID 26588560 DOI: 10.1016/J.Bpj.2015.09.032  0.367
2015 Palovcak E, Delemotte L, Klein ML, Carnevale V. Comparative sequence analysis suggests a conserved gating mechanism for TRP channels. The Journal of General Physiology. 146: 37-50. PMID 26078053 DOI: 10.1085/Jgp.201411329  0.825
2015 Paudyal S, Alfonso-Prieto M, Carnevale V, Redhu SK, Klein ML, Nicholson AW. Combined computational and experimental analysis of a complex of ribonuclease III and the regulatory macrodomain protein, YmdB. Proteins. 83: 459-72. PMID 25546632 DOI: 10.1002/Prot.24751  0.487
2015 Delemotte L, Kasimova MA, Klein ML, Tarek M, Carnevale V. Free-energy landscape of ion-channel voltage-sensor-domain activation. Proceedings of the National Academy of Sciences of the United States of America. 112: 124-9. PMID 25535341 DOI: 10.1073/Pnas.1416959112  0.806
2015 Gianti E, Carnevale V, DeGrado WF, Klein ML, Fiorin G. Hydrogen-bonded water molecules in the M2 channel of the influenza A virus guide the binding preferences of ammonium-based inhibitors. The Journal of Physical Chemistry. B. 119: 1173-83. PMID 25353315 DOI: 10.1021/Jp506807Y  0.55
2015 Kasimova MA, Delemotte L, Klein ML, Carnevale V, Tarek M. PIP2 Modifies the Free Energy of the Kv1.2 Voltage-Sensor Activation Biophysical Journal. 108: 120a. DOI: 10.1016/J.Bpj.2014.11.673  0.695
2015 Elokely KM, Palovack E, Delemotte L, Carnevale V, Klein ML. Understanding the Molecular Determinants of Capsaicin Mode of Action Biophysical Journal. 108: 57a. DOI: 10.1016/J.Bpj.2014.11.345  0.726
2015 Delemotte L, Carnevale V, Klein ML, Kasimova MA, Tarek M. Molecular Determinants of Voltage Sensor Domain Activation Biophysical Journal. 108: 427a. DOI: 10.1016/J.Bpj.2014.11.2336  0.721
2015 Granata D, Marsili M, Klein ML, Carnevale V. Sequence Signature of Voltage Sensing Detected via Dimensionality Reduction Techniques Biophysical Journal. 108: 426a. DOI: 10.1016/J.Bpj.2014.11.2330  0.609
2015 Gianti E, Delemotte L, Carnevale V, Tombola F, Tobias D, Klein ML. Unveiling Potential Binding Sites in the Hv1 Four Helix Bundle Biophysical Journal. 108: 424a-425a. DOI: 10.1016/J.Bpj.2014.11.2323  0.801
2015 Carnevale V, Palovcak E, Delemotte L, Klein M. Comparative Sequence Analysis Suggests a Unified Gating Mechanism for TRP Channels Biophysical Journal. 108: 37a. DOI: 10.1016/J.Bpj.2014.11.231  0.753
2015 Alfonso-Prieto M, Paudyal S, Redhu SK, Carnevale V, Klein ML, Nicholson AW. Interaction of Ribonuclease III with the Regulatory Macrodomain Protein YmdB Analyzed by Docking Calculations and SPR Experiments Biophysical Journal. 108: 225a. DOI: 10.1016/J.Bpj.2014.11.1241  0.506
2015 Razavi AM, Carnevale V, Delemotte L, Voelz VA. Understanding Selectivity of the Na+/K+ -ATPase using a Computational Approach Biophysical Journal. 108: 197a. DOI: 10.1016/J.Bpj.2014.11.1087  0.601
2014 Dewan S, Carnevale V, Bankura A, Eftekhari-Bafrooei A, Fiorin G, Klein ML, Borguet E. Structure of water at charged interfaces: a molecular dynamics study. Langmuir : the Acs Journal of Surfaces and Colloids. 30: 8056-65. PMID 24979659 DOI: 10.1021/La5011055  0.647
2014 Barber AF, Carnevale V, Klein ML, Eckenhoff RG, Covarrubias M. Modulation of a voltage-gated Na+ channel by sevoflurane involves multiple sites and distinct mechanisms. Proceedings of the National Academy of Sciences of the United States of America. 111: 6726-31. PMID 24753583 DOI: 10.1073/Pnas.1405768111  0.631
2014 Palovcak E, Delemotte L, Klein ML, Carnevale V. Evolutionary imprint of activation: the design principles of VSDs. The Journal of General Physiology. 143: 145-56. PMID 24470486 DOI: 10.1085/Jgp.201311103  0.782
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  0.742
2014 Bankura A, Carnevale V, Klein ML. Hydration structure of Na+ and K+ from ab initio molecular dynamics based on modern density functional theory Molecular Physics. 112: 1448-1456. DOI: 10.1080/00268976.2014.905721  0.467
2014 Elokely K, Palovcak E, Delemotte L, Carnevale V, Klein M. The molecular mode of action of the active component of chili pepper Planta Medica. 80. DOI: 10.1055/S-0034-1382625  0.641
2014 Bankura A, Karmakar A, Carnevale V, Chandra A, Klein ML. Structure, dynamics, and spectral diffusion of water from first-principles molecular dynamics Journal of Physical Chemistry C. 118: 29401-29411. DOI: 10.1021/Jp506120T  0.472
2014 Palovcak EJ, Delemotte L, Klein ML, Carnevale V. Genomics-Aided Structural Modeling of an Antiparallel Homodimeric Fluoride Channel Biophysical Journal. 106: 148a. DOI: 10.1016/J.Bpj.2013.11.852  0.726
2014 Stock L, Carnevale V, Treptow W, Klein ML. Characterizing Na+/K+ Permeation Rates through the Bacterial NavAb Sodium Channel Biophysical Journal. 106: 131a-132a. DOI: 10.1016/J.Bpj.2013.11.774  0.603
2014 Carnevale V, Palovcak E, Delemotte L, Klein M. Networks of Coevolving Residues in Voltage Sensor Domains Biophysical Journal. 106: 743a. DOI: 10.1016/J.Bpj.2013.11.4092  0.694
2014 Berman J, Carnevale V, Delemotte L. Physical Properties of Inverse-Phosphocholine Lipids Biophysical Journal. 106: 290a. DOI: 10.1016/J.Bpj.2013.11.1692  0.563
2014 Delemotte L, Kasimova M, Carnevale V, Klein ML, Tarek M. Multi-Dimensional Free Energy Landscape of Voltage Sensor Domain Activation Biophysical Journal. 106: 233a. DOI: 10.1016/J.Bpj.2013.11.1367  0.719
2013 Bankura A, Klein ML, Carnevale V. Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics. Chemical Physics. 422: 156-164. PMID 25914436 DOI: 10.1016/J.Chemphys.2013.03.006  0.573
2013 Ma C, Fiorin G, Carnevale V, Wang J, Lamb RA, Klein ML, Wu Y, Pinto LH, DeGrado WF. Asp44 stabilizes the Trp41 gate of the M2 proton channel of influenza A virus. Structure (London, England : 1993). 21: 2033-41. PMID 24139991 DOI: 10.1016/J.Str.2013.08.029  0.572
2013 Dong H, Fiorin G, Carnevale V, Treptow W, Klein ML. Pore waters regulate ion permeation in a calcium release-activated calcium channel. Proceedings of the National Academy of Sciences of the United States of America. 110: 17332-7. PMID 24101457 DOI: 10.1073/Pnas.1316969110  0.7
2013 Raju SG, Barber AF, LeBard DN, Klein ML, Carnevale V. Exploring Volatile General Anesthetic Binding to a Closed Membrane-Bound Bacterial Voltage-Gated Sodium Channel via Computation Plos Computational Biology. 9. PMID 23785267 DOI: 10.1371/Journal.Pcbi.1003090  0.809
2013 Stock L, Delemotte L, Carnevale V, Treptow W, Klein ML. Conduction in a biological sodium selective channel. The Journal of Physical Chemistry. B. 117: 3782-9. PMID 23452067 DOI: 10.1021/Jp401403B  0.76
2013 Bankura A, Carnevale V, Klein ML. Hydration structure of salt solutions from ab initio molecular dynamics Journal of Chemical Physics. 138. PMID 23298049 DOI: 10.1063/1.4772761  0.509
2013 Stock L, Delemotte L, Carnevale V, Treptow W, Klein ML. Conduction in a biological sodium selective channel Journal of Physical Chemistry B. 117: 3782-3789. DOI: 10.1021/jp401403b  0.572
2013 Bankura A, Klein ML, Carnevale V. Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics Chemical Physics. 422: 156-164. DOI: 10.1016/j.chemphys.2013.03.006  0.458
2013 Stock L, Delemotte L, Carnevale V, Treptow W, Klein ML. Conduction and Selectivity of Ions through a Sodium Channel Biophysical Journal. 104: 173a. DOI: 10.1016/J.Bpj.2012.11.973  0.748
2013 Amaral C, Carnevale V, Klein M, Treptow W. Structural Basis for Activation of Voltage-Gated Cation Channels Biophysical Journal. 104: 137a. DOI: 10.1016/j.bpj.2012.11.781  0.605
2013 Barber AF, Raju SG, Lebard D, Carnevale V, Klein ML, Covarrubias M. Volatile General Anesthetic Interactions with a Bacterial Sodium Channel Biophysical Journal. 104: 136a. DOI: 10.1016/J.Bpj.2012.11.777  0.807
2013 Raju SG, Carnevale V, Lebard DN, Barber AF, Klein ML. Binding of Isoflurane to a Bacterial Voltage-Gated Sodium Channel: Structure and Accessibility of Distinct Interaction Sites Biophysical Journal. 104: 136a. DOI: 10.1016/J.Bpj.2012.11.774  0.805
2013 Delemotte L, Kasimova M, Tarek M, Treptow W, Carnevale V, Klein ML. Voltage Gated Cation Channels Activation: Towards an Ab-Initio Kinetic Model Biophysical Journal. 104: 279a. DOI: 10.1016/J.Bpj.2012.11.1565  0.741
2012 Amaral C, Carnevale V, Klein ML, Treptow W. Exploring conformational states of the bacterial voltage-gated sodium channel NavAb via molecular dynamics simulations Proceedings of the National Academy of Sciences of the United States of America. 109: 21336-21341. PMID 23150565 DOI: 10.1073/Pnas.1218087109  0.628
2012 Barber AF, Carnevale V, Raju SG, Amaral C, Treptow W, Klein ML. Hinge-bending motions in the pore domain of a bacterial voltage-gated sodium channel Biochimica Et Biophysica Acta - Biomembranes. 1818: 2120-2125. PMID 22579978 DOI: 10.1016/J.Bbamem.2012.05.002  0.61
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  0.748
2012 Fiorin G, Carnevale V, Wang J, Ma C, Wang T, Hu F, Lamb R, Pinto L, Hong M, DeGrado W, Klein M. Mapping Water Density to Design New Blockers Against a Viral Proton Channel Biophysical Journal. 102: 682a. DOI: 10.1016/J.Bpj.2011.11.3708  0.52
2012 Carnevale V, Treptow W, Klein ML. Ion Binding Sites and Hydration in the Selectivity Filter of the Bacterial Sodium Channel Navab Biophysical Journal. 102: 603a. DOI: 10.1016/J.Bpj.2011.11.3287  0.605
2011 Wang J, Ma C, Fiorin G, Carnevale V, Wang T, Hu F, Lamb RA, Pinto LH, Hong M, Klein ML, DeGrado WF. Molecular dynamics simulation directed rational design of inhibitors targeting drug-resistant mutants of influenza A virus M2. Journal of the American Chemical Society. 133: 12834-41. PMID 21744829 DOI: 10.1021/Ja204969M  0.501
2011 Donald JE, Zhang Y, Fiorin G, Carnevale V, Slochower DR, Gai F, Klein ML, DeGrado WF. Transmembrane orientation and possible role of the fusogenic peptide from parainfluenza virus 5 (PIV5) in promoting fusion. Proceedings of the National Academy of Sciences of the United States of America. 108: 3958-63. PMID 21321234 DOI: 10.1073/Pnas.1019668108  0.489
2011 Carnevale V, Treptow W, Klein ML. Sodium Ion Binding Sites and Hydration in the Lumen of a Bacterial Ion Channel from Molecular Dynamics Simulations The Journal of Physical Chemistry Letters. 2: 2504-2508. DOI: 10.1021/JZ2011379  0.56
2011 Fiorin G, Donald JE, Zhang Y, Carnevale V, Slochower DR, Gai F, Klein ML, DeGrado WF. Association of Transmembrane Helices in Viral Fusion Peptides Suggests a Protein-Centric Mechanism of Membrane Fusion Biophysical Journal. 100: 633a. DOI: 10.1016/J.Bpj.2010.12.3637  0.514
2010 Carnevale V, Fiorin G, Levine BG, Degrado WF, Klein ML. Multiple Proton Confinement in the M2 Channel from the Influenza A Virus. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 114: 20856-20863. PMID 21359105 DOI: 10.1021/Jp107431G  0.726
2010 Acharya R, Carnevale V, Fiorin G, Levine BG, Polishchuk AL, Balannik V, Samish I, Lamb RA, Pinto LH, DeGrado WF, Klein ML. Structure and mechanism of proton transport through the transmembrane tetrameric M2 protein bundle of the influenza A virus. Proceedings of the National Academy of Sciences of the United States of America. 107: 15075-80. PMID 20689043 DOI: 10.1073/Pnas.1007071107  0.725
2010 Balannik V, Carnevale V, Fiorin G, Levine BG, Lamb RA, Klein ML, Degrado WF, Pinto LH. Functional studies and modeling of pore-lining residue mutants of the influenza a virus M2 ion channel. Biochemistry. 49: 696-708. PMID 20028125 DOI: 10.1021/Bi901799K  0.738
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  0.455
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  0.503
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  0.433
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  0.434
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  0.435
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  0.759
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  0.467
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