160 citations · 383 across the 5 of their papers we have counts for
5 papers
Training atomic neural networks using fragment-based data generated in virtual reality
Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie +2
The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm…
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 (…
Adaptively accelerating reactive molecular dynamics using boxed molecular dynamics in energy space
Robin J Shannon, Silvia Amabilino, Mike OConnor +2
The problem of observing rare events is pervasive among the molecular dynamics community and an array of different types of methods are commonly used to accelerate these long times…
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…