Publications

Shukla Group > Publications
Clear Filters

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
Methods
BibTeX

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
Methods
BibTeX

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
Medicine
BibTeX

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
Methods
BibTeX

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
Medicine
BibTeX

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
Medicine
BibTeX

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
Methods
BibTeX

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
Medicine
BibTeX

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
MedicineMethods
BibTeX

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
Medicine
BibTeX