Publications : Methods

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

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

Journal of Chemical Theory and Computation, 9(1): 461-469, 2012
Peter Eastman and Mark S. Friedrichs and John D. Chodera and Randall J. Radmer and Christopher M. Bruns and Joy P. Ku and Kyle A. Beauchamp and Thomas J. Lane and Lee-Ping Wang and Diwakar Shukla and Tony Tye and Mike Houston and Timo Stich and Christoph Klein and Michael R. Shirts and Vijay S. Pande

Molecular Computations of Preferential Interaction Coefficients of Proteins

The Journal of Physical Chemistry B, 113(37): 12546-12554, 2009
Diwakar Shukla and Chetan Shinde and Bernhardt L. Trout