108 citations · 251 across the 5 of their papers we have counts for
11 papers
ChemDyME: Kinetically Steered, Automated Mechanism Generation Through Combined Molecular Dynamics and Master Equation Calculations
Robin J. Shannon, Emilio Martinez Nunez, Dmitrii V. Shalashilin +1
In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become…
Subtle Sensing: Detecting Differences in the Flexibility of Virtually Simulated Molecular Objects
Rhoslyn Roebuck Williams, Xan Varcoe, Becca R. Glowacki +3
During VR demos we have performed over last few years, many participants (in the absence of any haptic feedback) have commented on their perceived ability to 'feel' differences bet…
Enhancing automated reaction discovery with boxed molecular dynamics in energy space
Rafael A. Jara-Toro, Gustavo A. Pino, David R. Glowacki +2
The rare event acceleration method BXDE is interfaced in the present work with the automated reaction discovery method AutoMeKin. To test the efficiency of the combined AutoMeKin-B…
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 (…