| OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation PK Eastman, MS Friedrichs, JD Chodera, RJ Radmer, CM Bruns, JP Ku, ... Journal of Chemical Theory and Computation, 2013 | 712 | 2013 |
| Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways KJ Kohlhoff, D Shukla, M Lawrenz, GR Bowman, DE Konerding, D Belov, ... Nature chemistry 6 (1), 15-21, 2014 | 455 | 2014 |
| To milliseconds and beyond: challenges in the simulation of protein folding TJ Lane, D Shukla, KA Beauchamp, VS Pande Current opinion in structural biology 23 (1), 58-65, 2013 | 446 | 2013 |
| Activation pathway of Src kinase reveals intermediate states as targets for drug design D Shukla, Y Meng, B Roux, VS Pande Nature communications 5 (1), 3397, 2014 | 359 | 2014 |
| Markov state models provide insights into dynamic modulation of protein function D Shukla, CX Hernández, JK Weber, VS Pande Accounts of chemical research 48 (2), 414-422, 2015 | 262 | 2015 |
| Interaction of arginine with proteins and the mechanism by which it inhibits aggregation D Shukla, BL Trout The Journal of Physical Chemistry B 114 (42), 13426-13438, 2010 | 244 | 2010 |
| Arginine and the Hofmeister series: the role of ion–ion interactions in protein aggregation suppression CP Schneider, D Shukla, BL Trout The Journal of Physical Chemistry B 115 (22), 7447-7458, 2011 | 174 | 2011 |
| Crops In Silico: Generating Virtual Crops Using an Integrative and Multi-scale Modeling Platform A Marshall-Colon, SP Long, DK Allen, G Allen, DA Beard, B Benes, ... Frontiers in plant science 8, 786, 2017 | 125 | 2017 |
| Degradation of complex arabinoxylans by human colonic Bacteroidetes GV Pereira, AM Abdel-Hamid, S Dutta, CN D’Alessandro-Gabazza, ... Nature Communications 12 (1), 459, 2021 | 107 | 2021 |
| Reinforcement learning based adaptive sampling: REAPing rewards by exploring protein conformational landscapes Z Shamsi, KJ Cheng, D Shukla The Journal of Physical Chemistry B 122 (35), 8386-8395, 2018 | 105 | 2018 |
| Dynamic-template-directed multiscale assembly for large-area coating of highly-aligned conjugated polymer thin films E Mohammadi, C Zhao, Y Meng, G Qu, F Zhang, X Zhao, J Mei, JM Zuo, ... Nature communications 8 (1), 16070, 2017 | 100 | 2017 |
| Molecular level insight into intra-solvent interaction effects on protein stability and aggregation D Shukla, CP Schneider, BL Trout Advanced drug delivery reviews 63 (13), 1074-1085, 2011 | 100 | 2011 |
| Understanding the synergistic effect of arginine and glutamic acid mixtures on protein solubility D Shukla, BL Trout The Journal of Physical Chemistry B 115 (41), 11831-11839, 2011 | 94 | 2011 |
| Molecular computations of preferential interaction coefficients of proteins D Shukla, C Shinde, BL Trout The Journal of Physical Chemistry B 113 (37), 12546-12554, 2009 | 91 | 2009 |
| The shape of water in zeolites and its impact on epoxidation catalysis DT Bregante, MC Chan, JZ Tan, EZ Ayla, CP Nicholas, D Shukla, ... Nature Catalysis 4 (9), 797-808, 2021 | 84 | 2021 |
| Transition path theory analysis of c-Src kinase activation Y Meng, D Shukla, VS Pande, B Roux Proceedings of the National Academy of Sciences 113 (33), 9193-9198, 2016 | 77 | 2016 |
| Conformational heterogeneity of the calmodulin binding interface D Shukla, A Peck, VS Pande Nature communications 7 (1), 10910, 2016 | 73 | 2016 |
| Engineered ACE2 decoy mitigates lung injury and death induced by SARS-CoV-2 variants L Zhang, S Dutta, S Xiong, M Chan, KK Chan, TM Fan, KL Bailey, ... Nature chemical biology 18 (3), 342-351, 2022 | 68 | 2022 |
| Preferential interaction coefficients of proteins in aqueous arginine solutions and their molecular origins D Shukla, BL Trout The Journal of Physical Chemistry B 115 (5), 1243-1253, 2011 | 64 | 2011 |
| Cloud computing approaches for prediction of ligand binding poses and pathways M Lawrenz, D Shukla, VS Pande Scientific reports 5 (1), 7918, 2015 | 62 | 2015 |
Vijay PandeAndreessen Horowitz, Stanford University確認したメール アドレス: stanford.edu
