Sampling molecular conformations and dynamics in a multiuser virtual reality framework

The Matter Simulation (R)evolution

(2018) Alán Aspuru-Guzik et al.   ACS Central Science

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies

(2016) Adrian H. Mühlbach et al.   Journal of Chemical Theory and Computation

Understanding Cryptic Pocket Formation in Protein Targets by Enhanced Sampling Simulations

(2016) Vladimiras Oleinikovas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Knotting and unknotting of a protein in single molecule experiments

(2016) Fabian Ziegler et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Conformational photoswitching of a synthetic peptide foldamer bound within a phospholipid bilayer

(2016) Matteo De Poli et al.   SCIENCE

Ab Initio Interactive Molecular Dynamics on Graphical Processing Units (GPUs)

(2015) Nathan Luehr et al.   Journal of Chemical Theory and Computation

Birth and Future of Multiscale Modeling for Macromolecular Systems (Nobel Lecture)

(2014) Michael Levitt   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases

(2014) Ewa I. Chudyk et al.   CHEMICAL COMMUNICATIONS

Interactive Chemical Reactivity Exploration

(2014) Moritz P. Haag et al.   CHEMPHYSCHEM

A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors

(2014) David R. Glowacki et al.   FARADAY DISCUSSIONS

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

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

(2013) Kai J. Kohlhoff et al.   Nature Chemistry

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

(2012) Peter Eastman et al.   Journal of Chemical Theory and Computation

The Protein-Folding Problem, 50 Years On

(2012) K. A. Dill et al.   SCIENCE

Algorithm discovery by protein folding game players

(2011) F. Khatib et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

How Fast-Folding Proteins Fold

(2011) K. Lindorff-Larsen et al.   SCIENCE

GPU-accelerated molecular modeling coming of age

(2010) John E. Stone et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Predicting protein structures with a multiplayer online game

(2010) Seth Cooper et al.   NATURE

Sculpting proteins interactively: Continual energy minimization embedded in a graphical modeling system

(2010) Mark C. Surles et al.   PROTEIN SCIENCE

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS