Publications

Conserve Water: A Method for the Analysis of Solvent in Molecular Dynamics

Journal of Chemical Theory and Computation, 11(3): 1094-1101, 2015
Matthew P. Harrigan and Diwakar Shukla and Vijay S. Pande
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Cloud computing approaches for prediction of ligand binding poses and pathways

Scientific Reports, 5(1), 2015
Morgan Lawrenz and Diwakar Shukla and Vijay S. Pande
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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
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Markov State Models Provide Insights into Dynamic Modulation of Protein Function

Accounts of Chemical Research, 48(2): 414-422, 2015
Diwakar Shukla and Carlos X. Hern’andez and Jeffrey K. Weber and Vijay S. Pande
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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
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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
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Automatic Selection of Order Parameters in the Analysis of Large Scale Molecular Dynamics Simulations

Journal of Chemical Theory and Computation, 10(12): 5217-5223, 2014
Mohammad M. Sultan and Gert Kiss and Diwakar Shukla and Vijay S. Pande
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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
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Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways

Nature Chemistry, 6(1): 15-21, 2013
Kai J. Kohlhoff and Diwakar Shukla and Morgan Lawrenz and Gregory R. Bowman and David E. Konerding and Dan Belov and Russ B. Altman and Vijay S. Pande
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Understanding the Role of Arginine and Citrate as Eluents in Affinity Chromatography

ACS Symposium Series, American Chemical Society: 67-86, 2013
Diwakar Shukla and Bernhardt L. Trout
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