Publications : Medicine

Free Energy Landscape of the Complete Transport Cycle in a Key Bacterial Transporter

ACS Central Science, 4(9): 1146-1154, 2018
Balaji Selvam and Shriyaa Mittal and Diwakar Shukla

Markov State Models and tICA Reveal a Nonnative Folding Nucleus in Simulations of NuG2

Biophysical Journal, 110(8): 1716-1719, 2016
Christian~R. Schwantes and Diwakar Shukla and Vijay~S. Pande

Application of new informatics tools for identifying allosteric lead ligands of the c-Src kinase

BioRxiv: 038323, 2016
Peng, Lili X and Lawrenz, Morgan and Shukla, Diwakar and Tang, Grace W and Pande, Vijay S and Altman, Russ B

Transition path theory analysis of c-Src kinase activation

Proceedings of the National Academy of Sciences, 113(33): 9193-9198, 2016
Yilin Meng and Diwakar Shukla and Vijay S. Pande and Beno^it Roux

Conformational heterogeneity of the calmodulin binding interface

Nature Communications, 7(1), 2016
Diwakar Shukla and Ariana Peck and Vijay S. Pande

Elucidating ligand-modulated conformational landscape of GPCRs using cloud-computing approaches

Methods in Enzymology, Elsevier, 557: 551-572, 2015
Shukla, Diwakar and Lawrenz, Morgan and Pande, Vijay S

A network of molecular switches controls the activation of the two-component response regulator NtrC

Nature Communications, 6(1), 2015
Dan K. Vanatta and Diwakar Shukla and Morgan Lawrenz and Vijay S. Pande

Activation pathway of Src kinase reveals intermediate states as targets for drug design

Nature Communications, 5(1), 2014
Diwakar Shukla and Yilin Meng and Beno^it Roux and Vijay S. Pande

Complex Pathways in Folding of Protein G Explored by Simulation and Experiment

Biophysical Journal, 107(4): 947-955, 2014
Lisa~J. Lapidus and Srabasti Acharya and Christian~R. Schwantes and Ling Wu and Diwakar Shukla and Michael King and Stephen~J. DeCamp and Vijay~S. Pande

To milliseconds and beyond: challenges in the simulation of protein folding

Current Opinion in Structural Biology, 23(1): 58-65, 2013
Thomas J Lane and Diwakar Shukla and Kyle A Beauchamp and Vijay S Pande