160 citations · 355 across the 7 of their papers we have counts for
7 papers
Free energy along drug-protein binding pathways interactively sampled in virtual reality
Helen M. Deeks, Kirill Zinovjev, Jonathan Barnoud +3
We describe a two-step approach for combining interactive molecular dynamics in virtual reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological pro…
Fluctuation relations to calculate protein redox potentials from molecular dynamics simulations
A. S. F. Oliveira, J. Rubio, C. E. M. Noble +3
The tunable design of protein redox potentials promises to open a range of applications in biotechnology and catalysis. Here we introduce a method to calculate redox potential chan…
Interactivity: the missing link between virtual reality technology and drug discovery pipelines
Rebecca K. Walters, Ella M. Gale, Jonathan Barnoud +2
The potential of virtual reality (VR) to contribute to drug design and development has been recognised for many years. Hardware and software developments now mean that this potenti…
IMPRESSION -- Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy
Will Gerrard, Lars Andersen Bratholm, Martin Packer +3
The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar Information Of Nuclei) machine learning system provides an efficient and accurate route to the prediction of NMR…
Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking
Helen M. Deeks, Rebecca K. Walters, Stephanie R. Hare +3
Simulating drug binding and unbinding is a challenge, as the rugged energy landscapes that separate bound and unbound states require extensive sampling that consumes significant co…
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
Michael O'Connor, Simon J. Bennie, Helen M. Deeks +7
As molecular scientists have made progress in their ability to engineer nano-scale molecular structure, we are facing new challenges in our ability to engineer molecular dynamics (…
Sampling molecular conformations and dynamics in a multi-user virtual reality framework
Michael O Connor, Helen M. Deeks, Edward Dawn +10
We describe a framework for interactive molecular dynamics in a multiuser virtual reality environment, combining rigorous cloud-mounted physical atomistic simulation with commodity…