Control of membrane fusion mechanism by lipid composition: predictions from ensemble molecular dynamics.

by Peter M Kasson, Vijay S Pande
Published 2007-11-01

Inferring the rate-length law of protein folding.

by Thomas J Lane, Vijay S Pande
Published 2013-01-01

The roles of entropy and kinetics in structure prediction.

by Gregory R Bowman, Vijay S Pande
Published 2009-06-01

Conformational heterogeneity of the calmodulin binding interface

by Diwakar Shukla, Ariana Peck, Vijay S. Pande
Published 2016-04-01

Correction: Corrigendum: Conformational heterogeneity of the calmodulin binding interface

by Diwakar Shukla, Ariana Peck, Vijay S Pande
Published 2016-08-01

A-site residues move independently from P-site residues in all-atom molecular dynamics simulations of the 70S bacterial ribosome.

by Relly Brandman, Yigal Brandman, Vijay S Pande
Published 2012-01-01

Sequence coevolution between RNA and protein characterized by mutual information between residue triplets.

by Relly Brandman, Yigal Brandman, Vijay S Pande
Published 2012-01-01

The dynamic conformational cycle of the group I chaperonin C-termini revealed via molecular dynamics simulation.

by Kevin M Dalton, Judith Frydman, Vijay S Pande
Published 2015-01-01

Atomic-resolution simulations predict a transition state for vesicle fusion defined by contact of a few lipid tails.

by Peter M Kasson, Erik Lindahl, Vijay S Pande
Published 2010-06-01

Molecular dynamics simulations reveal ligand-controlled positioning of a peripheral protein complex in membranes

by Steven M. Ryckbosch, Paul A. Wender, Vijay S. Pande
Published 2017-02-01

Solving the RNA design problem with reinforcement learning.

by Peter Eastman, Jade Shi, Bharath Ramsundar, Vijay S Pande
Published 2018-06-01

Persistent topology and metastable state in conformational dynamics.

by Huang-Wei Chang, Sergio Bacallado, Vijay S Pande, Gunnar E Carlsson
Published 2013-01-01

Probing the Nanosecond Dynamics of a Designed Three-Stranded Beta-Sheet with a Massively Parallel Molecular Dynamics Simulation

by Vincent A. Voelz, Edgar Luttmann, Gregory R. Bowman, Vijay S. Pande
Published 2009-03-01

Non-bulk-like solvent behavior in the ribosome exit tunnel.

by Del Lucent, Christopher D Snow, Colin Echeverría Aitken, Vijay S Pande
Published 2010-10-01

Dynamical model of the CLC-2 ion channel reveals conformational changes associated with selectivity-filter gating.

by Keri A McKiernan, Anna K Koster, Merritt Maduke, Vijay S Pande
Published 2020-03-01

SWEETLEAD: an in silico database of approved drugs, regulated chemicals, and herbal isolates for computer-aided drug discovery.

by Paul A Novick, Oscar F Ortiz, Jared Poelman, Amir Y Abdulhay, Vijay S Pande
Published 2013-01-01

Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter

by Matthew P. Harrigan, Keri A. McKiernan, Veerabahu Shanmugasundaram, Rajiah Aldrin Denny, Vijay S. Pande
Published 2017-04-01

Rationally designed turn promoting mutation in the amyloid-β peptide sequence stabilizes oligomers in solution.

by Jayakumar Rajadas, Corey W Liu, Paul Novick, Nicholas W Kelley, Mohammed Inayathullah, Melburne C Lemieux, Vijay S Pande
Published 2011-01-01

REDOR NMR Reveals Multiple Conformers for a Protein Kinase C Ligand in a Membrane Environment

by Hao Yang, Daryl Staveness, Steven M. Ryckbosch, Alison D. Axtman, Brian A. Loy, Alexander B. Barnes, Vijay S. Pande, Jacob Schaefer, Paul A. Wender, Lynette Cegelski
Published 2018-01-01

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics.

by Trung Hai Nguyen, Ariën S Rustenburg, Stefan G Krimmer, Hexi Zhang, John D Clark, Paul A Novick, Kim Branson, Vijay S Pande, John D Chodera, David D L Minh
Published 2018-01-01