Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

Training Neural Nets to Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

(2019) Silvia Amabilino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a virtual reality platform for effective communication of structural data in drug discovery

(2019) Laura J. Kingsley et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite

(2018) Lintao Bu et al.   CATALYSIS TODAY

Advances in enhanced sampling along adaptive paths of collective variables

(2018) A. Pérez de Alba Ortíz et al.   JOURNAL OF CHEMICAL PHYSICS

Touching proteins with virtual bare hands

(2018) Erick Martins Ratamero et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular Visualization on the Holodeck

(2018) Thomas D. Goddard et al.   JOURNAL OF MOLECULAR BIOLOGY

Markov State Models: From an Art to a Science

(2018) Brooke E. Husic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

De Novo-Designed α-Helical Barrels as Receptors for Small Molecules

(2018) Franziska Thomas et al.   ACS Synthetic Biology

The Matter Simulation (R)evolution

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

Sampling molecular conformations and dynamics in a multiuser virtual reality framework

(2018) Michael O’Connor et al.   Science Advances

Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space

(2018) Robin J. Shannon et al.   Journal of Chemical Theory and Computation

Designed for life: biocompatible de novo designed proteins and components

(2018) Katie J. Grayson et al.   Journal of the Royal Society Interface

Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

(2018) David J. Huggins et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation

(2018) Tamara Husch et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Remote optimization of an ultracold atoms experiment by experts and citizen scientists

(2018) Robert Heck et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Functional nanomaterials to augment photosynthesis: evidence and considerations for their responsible use in agricultural applications

(2018) Thomas A. Swift et al.   Interface Focus

ChemPreview : an augmented reality-based molecular interface

(2017) Min Zheng et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Stereodivergent synthesis with a programmable molecular machine

(2017) Salma Kassem et al.   NATURE

Accessible virtual reality of biomolecular structural models using the Autodesk Molecule Viewer

(2017) Aidin R Balo et al.   NATURE METHODS

Control of zeolite framework flexibility and pore topology for separation of ethane and ethylene

(2017) Pablo J. Bereciartua et al.   SCIENCE

Perhydrohelicenes and other diamond-lattice based hydrocarbons: the choreography of inversion

(2017) Roger W. Alder et al.   Chemical Science

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis

(2017) J. A. Varela et al.   Chemical Science

Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme

(2017) Daniel W. Watkins et al.   Nature Communications

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

(2016) Connie W. Gao et al.   COMPUTER PHYSICS COMMUNICATIONS

Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics

(2016) Mike O'Connor et al.   FARADAY DISCUSSIONS

3D-Lab: a collaborative web-based platform for molecular modeling

(2016) Christoph Grebner et al.   Future Medicinal Chemistry

Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

(2016) Andrea Salvadori et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tying a Molecular Overhand Knot of Single Handedness and Asymmetric Catalysis with the Corresponding Pseudo-D3-Symmetric Trefoil Knot

(2016) Guzmán Gil-Ramírez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multiensemble Markov models of molecular thermodynamics and kinetics

(2016) Hao Wu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics

(2016) Mike O'Connor et al.   FARADAY DISCUSSIONS

A Structural Ensemble for the Enzyme Cyclophilin Reveals an Orchestrated Mode of Action at Atomic Resolution

(2015) Celestine N. Chi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Rift: Virtual Reality for Drug Designers

(2015) Magnus Norrby et al.   Journal of Chemical Information and Modeling

Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model

(2015) David R. Glowacki et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Real-time feedback from iterative electronic structure calculations

(2015) Alain C. Vaucher et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An artificial molecular pump

(2015) Chuyang Cheng et al.   Nature Nanotechnology

Adventures on the C 3 H 5 O potential energy surface: OH + propyne, OH + allene and related reactions

(2015) Judit Zádor et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Vibrational relaxation and microsolvation of DF after F-atom reactions in polar solvents

(2015) G. T. Dunning et al.   SCIENCE

Protein conformational plasticity and complex ligand-binding kinetics explored by atomistic simulations and Markov models

(2015) Nuria Plattner et al.   Nature Communications

Virtual reality visual feedback for hand-controlled scanning probe microscopy manipulation of single molecules

(2015) Philipp Leinen et al.   Beilstein Journal of Nanotechnology

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

Studying chemical reactivity in a virtual environment

(2014) Moritz P. Haag et al.   FARADAY DISCUSSIONS

Impressions by a dinosaur – summary of Faraday discussion 169: molecular simulations and visualization

(2014) Frederick P. Brooks et al.   FARADAY DISCUSSIONS

An automated method to find transition states using chemical dynamics simulations

(2014) Emilio Martínez-Núñez   JOURNAL OF COMPUTATIONAL CHEMISTRY

Car–Parrinello Molecular Dynamics + Metadynamics Study of High-Temperature Methanol Oxidation Reactions Using Generic Collective Variables

(2014) Shaohui Zheng et al.   Journal of Physical Chemistry C

Discovering chemistry with an ab initio nanoreactor

(2014) Lee-Ping Wang et al.   Nature Chemistry

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

(2014) Benjamin N. Doblack et al.   Jove-Journal of Visualized Experiments

Development of virtual reality proprioceptive rehabilitation system for stroke patients

(2013) Sangwoo Cho et al.   COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE

Real-time quantum chemistry

(2012) Moritz P. Haag et al.   INTERNATIONAL JOURNAL OF QUANTUM 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

Increased Diels-Alderase activity through backbone remodeling guided by Foldit players

(2012) Christopher B Eiben et al.   NATURE BIOTECHNOLOGY

A single-atom transistor

(2012) Martin Fuechsle et al.   Nature Nanotechnology

Multisensory perceptual learning and sensory substitution

(2012) Michael J. Proulx et al.   NEUROSCIENCE AND BIOBEHAVIORAL REVIEWS

Electrically driven directional motion of a four-wheeled molecule on a metal surface

(2011) Tibor Kudernac et al.   NATURE

Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations

(2011) I. Buch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Diffusion of propane, propylene and isobutane in 13X zeolite by molecular dynamics

(2010) Miguel A. Granato et al.   CHEMICAL ENGINEERING SCIENCE

Constant Constraint Matrix Approximation: A Robust, Parallelizable Constraint Method for Molecular Simulations

(2010) Peter Eastman et al.   Journal of Chemical Theory and Computation

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

Industrial applications of metal–organic frameworks

(2009) Alexander U. Czaja et al.   CHEMICAL SOCIETY REVIEWS

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

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

A synthetic small molecule that can walk down a track

(2009) Max von Delius et al.   Nature Chemistry

Catalytic Applications of Zeolites in Chemical Industry

(2009) Bilge Yilmaz et al.   TOPICS IN CATALYSIS

Multisensory VR interaction for protein-docking in the CoRSAIRe project

(2009) N. Férey et al.   VIRTUAL REALITY

Kemp elimination catalysts by computational enzyme design

(2008) Daniela Röthlisberger et al.   NATURE