Publications : Medicine

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

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

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

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

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

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

Understanding the Synergistic Effect of Arginine and Glutamic Acid Mixtures on Protein Solubility

The Journal of Physical Chemistry B, 115(41): 11831-11839, 2011
Diwakar Shukla and Bernhardt L. Trout

Molecular level insight into intra-solvent interaction effects on protein stability and aggregation

Advanced Drug Delivery Reviews, 63(13): 1074-1085, 2011
Diwakar Shukla and Curtiss P. Schneider and Bernhardt L. Trout