| Scalable molecular dynamics on CPU and GPU architectures with NAMD JC Phillips, DJ Hardy, JDC Maia, JE Stone, JV Ribeiro, RC Bernardi, ... The Journal of Chemical Physics 153 (4), 044130, 2020 | 650 | 2020 |
| Using collective variables to drive molecular dynamics simulations G Fiorin, ML Klein, J Hénin Molecular Physics 111 (22-23), 3345-3362, 2013 | 627 | 2013 |
| Exploring multidimensional free energy landscapes using time-dependent biases on collective variables J Henin, G Fiorin, C Chipot, ML Klein Journal of chemical theory and computation 6 (1), 35-47, 2010 | 400 | 2010 |
| Structure and mechanism of proton transport through the transmembrane tetrameric M2 protein bundle of the influenza A virus R Acharya, V Carnevale, G Fiorin, BG Levine, AL Polishchuk, V Balannik, ... Proceedings of the National Academy of Sciences 107 (34), 15075-15080, 2010 | 251 | 2010 |
| Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus J Wang, Y Wu, C Ma, G Fiorin, J Wang, LH Pinto, RA Lamb, ML Klein, ... Proceedings of the National Academy of Sciences 110 (4), 1315-1320, 2013 | 214 | 2013 |
| Molecular dynamics simulation directed rational design of inhibitors targeting drug-resistant mutants of influenza A virus M2 J Wang, C Ma, G Fiorin, V Carnevale, T Wang, F Hu, RA Lamb, LH Pinto, ... Journal of the American Chemical Society 133 (32), 12834-12841, 2011 | 141 | 2011 |
| Structure of water at charged interfaces: A molecular dynamics study S Dewan, V Carnevale, A Bankura, A Eftekhari-Bafrooei, G Fiorin, ... Langmuir 30 (27), 8056-8065, 2014 | 120 | 2014 |
| Functional studies and modeling of pore-lining residue mutants of the influenza a virus M2 ion channel V Balannik, V Carnevale, G Fiorin, BG Levine, RA Lamb, ML Klein, ... Biochemistry 49 (4), 696-708, 2010 | 115 | 2010 |
| Discovery of novel dual inhibitors of the wild-type and the most prevalent drug-resistant mutant, S31N, of the M2 proton channel from influenza A virus J Wang, C Ma, J Wang, H Jo, B Canturk, G Fiorin, LH Pinto, RA Lamb, ... Journal of medicinal chemistry 56 (7), 2804-2812, 2013 | 109 | 2013 |
| On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formation P Vidossich, G Fiorin, M Alfonso-Prieto, E Derat, S Shaik, C Rovira The Journal of Physical Chemistry B 114 (15), 5161-5169, 2010 | 98 | 2010 |
| Theoretical description of deformed proton emitters: nonadiabatic quasiparticle method G Fiorin, E Maglione, LS Ferreira Physical Review C 67 (5), 054302, 2003 | 95 | 2003 |
| High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction JL Thomaston, M Alfonso-Prieto, RA Woldeyes, JS Fraser, ML Klein, ... Proceedings of the National Academy of Sciences 112 (46), 14260-14265, 2015 | 86 | 2015 |
| Transmembrane orientation and possible role of the fusogenic peptide from parainfluenza virus 5 (PIV5) in promoting fusion JE Donald, Y Zhang, G Fiorin, V Carnevale, DR Slochower, F Gai, ... Proceedings of the National Academy of Sciences 108 (10), 3958-3963, 2011 | 78 | 2011 |
| Flipping in the pore: discovery of dual inhibitors that bind in different orientations to the wild-type versus the amantadine-resistant S31N mutant of the influenza A virus M2 … Y Wu, B Canturk, H Jo, C Ma, E Gianti, ML Klein, LH Pinto, RA Lamb, ... Journal of the American Chemical Society 136 (52), 17987-17995, 2014 | 76 | 2014 |
| Pore waters regulate ion permeation in a calcium release-activated calcium channel H Dong, G Fiorin, V Carnevale, W Treptow, ML Klein Proceedings of the National Academy of Sciences 110 (43), 17332-17337, 2013 | 68 | 2013 |
| Supramolecular polymerization of benzene-1, 3, 5-tricarboxamide: a molecular dynamics simulation study KK Bejagam, G Fiorin, ML Klein, S Balasubramanian The Journal of Physical Chemistry B 118 (19), 5218-5228, 2014 | 60 | 2014 |
| Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes CM MacDermaid, HK Kashyap, RH DeVane, W Shinoda, JB Klauda, ... The Journal of chemical physics 143 (24), 12B625_1, 2015 | 50 | 2015 |
| Using metadynamics to understand the mechanism of calmodulin/target recognition at atomic detail G Fiorin, A Pastore, P Carloni, M Parrinello Biophysical journal 91 (8), 2768-2777, 2006 | 50 | 2006 |
| Unwinding the helical linker of calcium‐loaded calmodulin: A molecular dynamics study G Fiorin, RR Biekofsky, A Pastore, P Carloni Proteins: Structure, Function, and Bioinformatics 61 (4), 829-839, 2005 | 38 | 2005 |
| Multiple proton confinement in the M2 channel from the influenza A virus V Carnevale, G Fiorin, BG Levine, WF DeGrado, ML Klein The Journal of Physical Chemistry C 114 (48), 20856-20863, 2010 | 34 | 2010 |
Michael L KleinTemple UniversityVerified email at temple.edu
