Diwakar Shukla
Cited by
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Conformational heterogeneity of the calmodulin binding interface
D Shukla, A Peck, VS Pande
Nature communications 7 (1), 10910, 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
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
Cloud computing approaches for prediction of ligand binding poses and pathways
M Lawrenz, D Shukla, VS Pande
Scientific reports 5 (1), 7918, 2015
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