フォロー
Vijay Pande
Vijay Pande
Andreessen Horowitz, Stanford University
確認したメール アドレス: stanford.edu - ホームページ
タイトル
引用先
引用先
CHARMM-GUI input generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM simulations using the CHARMM36 additive force field
J Lee, X Cheng, S Jo, AD MacKerell, JB Klauda, W Im
Biophysical journal 110 (3), 641a, 2016
28972016
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
24052018
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
19622017
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
17502015
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
16872016
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
14572010
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
12312019
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
10092018
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
8342017
Absolute comparison of simulated and experimental protein-folding dynamics
CD Snow, H Nguyen, VS Pande, M Gruebele
nature 420 (6911), 102-106, 2002
8232002
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
8102004
Exploring the helix-coil transition via all-atom equilibrium ensemble simulations
EJ Sorin, VS Pande
Biophysical journal 88 (4), 2472-2493, 2005
8052005
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
7692010
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
7542003
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), 2007
7422007
Screen savers of the world unite!
M Shirts, VS Pande
Science 290 (5498), 1903-1904, 2000
7232000
Markov state models: From an art to a science
BE Husic, VS Pande
Journal of the American Chemical Society 140 (7), 2386-2396, 2018
7092018
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
6912013
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
6792009
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
6202010
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