| CHARMM-GUI input generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM simulations using the CHARMM36 additive force field J Lee, X Cheng, JM Swails, MS Yeom, PK Eastman, JA Lemkul, S Wei, ... Journal of chemical theory and computation 12 (1), 405-413, 2016 | 2189 | 2016 |
| MoleculeNet: a benchmark for molecular machine learning Z Wu, B Ramsundar, EN Feinberg, J Gomes, C Geniesse, AS Pappu, ... Chemical science 9 (2), 513-530, 2018 | 1671 | 2018 |
| MDTraj: a modern open library for the analysis of molecular dynamics trajectories RT McGibbon, KA Beauchamp, MP Harrigan, C Klein, JM Swails, ... Biophysical journal 109 (8), 1528-1532, 2015 | 1397 | 2015 |
| OpenMM 7: Rapid development of high performance algorithms for molecular dynamics P Eastman, J Swails, JD Chodera, RT McGibbon, Y Zhao, KA Beauchamp, ... PLoS computational biology 13 (7), e1005659, 2017 | 1392 | 2017 |
| Molecular graph convolutions: moving beyond fingerprints S Kearnes, K McCloskey, M Berndl, V Pande, P Riley Journal of computer-aided molecular design 30, 595-608, 2016 | 1390 | 2016 |
| Current status of the AMOEBA polarizable force field JW Ponder, C Wu, P Ren, VS Pande, JD Chodera, MJ Schnieders, ... The journal of physical chemistry B 114 (8), 2549-2564, 2010 | 1325 | 2010 |
| Absolute comparison of simulated and experimental protein-folding dynamics CD Snow, H Nguyen, VS Pande, M Gruebele nature 420 (6911), 102-106, 2002 | 803 | 2002 |
| Exploring the helix-coil transition via all-atom equilibrium ensemble simulations EJ Sorin, VS Pande Biophysical journal 88 (4), 2472-2493, 2005 | 789 | 2005 |
| Graph convolutional policy network for goal-directed molecular graph generation J You, B Liu, Z Ying, V Pande, J Leskovec Advances in neural information processing systems 31, 2018 | 780 | 2018 |
| Strategies for pre-training graph neural networks W Hu, B Liu, J Gomes, M Zitnik, P Liang, V Pande, J Leskovec arXiv preprint arXiv:1905.12265, 2019 | 756 | 2019 |
| Random-coil behavior and the dimensions of chemically unfolded proteins JE Kohn, IS Millett, J Jacob, B Zagrovic, TM Dillon, N Cingel, RS Dothager, ... Proceedings of the National Academy of Sciences 101 (34), 12491-12496, 2004 | 753 | 2004 |
| Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins MR Shirts, JW Pitera, WC Swope, VS Pande The Journal of chemical physics 119 (11), 5740-5761, 2003 | 729 | 2003 |
| Automatic discovery of metastable states for the construction of Markov models of macromolecular conformational dynamics JD Chodera, N Singhal, VS Pande, KA Dill, WC Swope The Journal of chemical physics 126 (15), 04B616, 2007 | 713 | 2007 |
| Everything you wanted to know about Markov State Models but were afraid to ask VS Pande, K Beauchamp, GR Bowman Methods 52 (1), 99-105, 2010 | 704 | 2010 |
| Screen savers of the world unite! M Shirts, VS Pande Science 290 (5498), 1903-1904, 2000 | 703 | 2000 |
| Low data drug discovery with one-shot learning H Altae-Tran, B Ramsundar, AS Pappu, V Pande ACS central science 3 (4), 283-293, 2017 | 675 | 2017 |
| Accelerating molecular dynamic simulation on graphics processing units MS Friedrichs, P Eastman, V Vaidyanathan, M Houston, S Legrand, ... Journal of computational chemistry 30 (6), 864-872, 2009 | 650 | 2009 |
| OpenMM 4: a reusable, extensible, hardware independent library for high performance molecular simulation P Eastman, MS Friedrichs, JD Chodera, RJ Radmer, CM Bruns, JP Ku, ... Journal of chemical theory and computation 9 (1), 461-469, 2013 | 631 | 2013 |
| Molecular Simulation of ab Initio Protein Folding for a Millisecond Folder NTL9(1−39) VA Voelz, GR Bowman, K Beauchamp, VS Pande Journal of the American Chemical Society 132 (5), 1526-1528, 2010 | 591 | 2010 |
| Folding@ Home and Genome@ Home: Using distributed computing to tackle previously intractable problems in computational biology SM Larson, CD Snow, M Shirts, VS Pande arXiv preprint arXiv:0901.0866, 2009 | 578 | 2009 |
Gregory R. BowmanProfessor, University of PennsylvaniaVerified email at seas.upenn.edu
