Control of Membrane Fusion Mechanism by Lipid Composition: Predictions from Ensemble Molecular Dynamics

by Kasson, Peter M, Pande, Vijay S
Published 2007

Inferring the Rate-Length Law of Protein Folding

by Lane, Thomas J., Pande, Vijay S.
Published 2013

Modeling Molecular Kinetics with tICA and the Kernel Trick

by Schwantes, Christian R., Pande, Vijay S.
Published 2015

Sequence Coevolution between RNA and Protein Characterized by Mutual Information between Residue Triplets

by Brandman, Relly, Brandman, Yigal, Pande, Vijay S.
Published 2012

A-Site Residues Move Independently from P-Site Residues in all-Atom Molecular Dynamics Simulations of the 70S Bacterial Ribosome

by Brandman, Relly, Brandman, Yigal, Pande, Vijay S.
Published 2012

Corrigendum: Conformational heterogeneity of the calmodulin binding interface

by Shukla, Diwakar, Peck, Ariana, Pande, Vijay S
Published 2016

Conformational heterogeneity of the calmodulin binding interface

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

Cloud computing approaches for prediction of ligand binding poses and pathways

by Lawrenz, Morgan, Shukla, Diwakar, Pande, Vijay S.
Published 2015

The Dynamic Conformational Cycle of the Group I Chaperonin C-Termini Revealed via Molecular Dynamics Simulation

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

Persistent Topology and Metastable State in Conformational Dynamics

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

Activation pathway of Src kinase reveals intermediate states as novel targets for drug design

by Shukla, Diwakar, Meng, Yilin, Roux, Benoît, Pande, Vijay S.
Published 2014

Automatic Selection of Order Parameters in the Analysis of Large Scale Molecular Dynamics Simulations

by Sultan, Mohammad M., Kiss, Gert, Shukla, Diwakar, Pande, Vijay S.
Published 2014

Markov State Models Provide Insights into Dynamic Modulation of Protein Function

by Shukla, Diwakar, Hernández, Carlos X., Weber, Jeffrey K., Pande, Vijay S.
Published 2015

Building Markov state models with solvent dynamics

by Gu, Chen, Chang, Huang-Wei, Maibaum, Lutz, Pande, Vijay S, Carlsson, Gunnar E, Guibas, Leonidas J
Published 2013

Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

by Lindert, Steffen, Bucher, Denis, Eastman, Peter, Pande, Vijay, McCammon, J. Andrew
Published 2013

SWEETLEAD: an In Silico Database of Approved Drugs, Regulated Chemicals, and Herbal Isolates for Computer-Aided Drug Discovery

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

Discovering chemistry with an ab initio nanoreactor

by Wang, Lee-Ping, Titov, Alexey, McGibbon, Robert, Liu, Fang, Pande, Vijay S., Martínez, Todd J.
Published 2014

Discovery of a regioselectivity switch in nitrating P450s guided by MD simulations and Markov models

by Dodani, Sheel C., Kiss, Gert, Cahn, Jackson K. B., Su, Ye, Pande, Vijay S., Arnold, Frances H.
Published 2016

Rationally Designed Turn Promoting Mutation in the Amyloid-β Peptide Sequence Stabilizes Oligomers in Solution

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

Cloud-based simulations on Google Exacycle reveal ligand-modulation of GPCR activation pathways

by Kohlhoff, Kai J., Shukla, Diwakar, Lawrenz, Morgan, Bowman, Gregory R., Konerding, David E., Belov, Dan, Altman, Russ B., Pande, Vijay S.
Published 2013