עקוב אחר
Diwakar Shukla
Diwakar Shukla
Associate Professor, University of Illinois at Urbana-Champaign
כתובת אימייל מאומתת בדומיין illinois.edu - דף הבית
כותרת
צוטט על ידי
צוטט על ידי
שנה
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
7232013
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
4592014
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
4502013
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
3652014
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
2652015
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
2512010
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
1782011
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
1262017
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
1172021
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
1102018
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
1022011
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
1002017
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
942011
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
942009
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
882021
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
782016
Conformational heterogeneity of the calmodulin binding interface‏
D Shukla, A Peck, VS Pande‏
Nature communications 7 (1), 10910, 2016‏
742016
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
702022
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
662011
Cloud computing approaches for prediction of ligand binding poses and pathways‏
M Lawrenz, D Shukla, VS Pande‏
Scientific reports 5 (1), 7918, 2015‏
642015
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מאמרים 1–20