160 citations · 643 across the 19 of their papers we have counts for
21 papers
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…
Dissolving yourself in connection to others: shared experiences of ego attenuation and connectedness during group VR experiences can be comparable to psychedelics
David R. Glowacki, Rhoslyn Roebuck Williams, Olivia M. Maynard +4
With a growing body of research highlighting the therapeutic potential of experiential phenomenology which diminishes egoic identity and increases one's sense of connectedness, the…
AutoMeKin2021: An open-source program for automated reaction discovery
Emilio Martínez-Núñez, George L. Barnes, David R. Glowacki +8
AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922-1930). This release features a numb…
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…
Nonadiabatic kinetics in the intermediate coupling regime: comparing molecular dynamics to an energy grained master equation
Darya Shchepanovska, Robin J. Shannon, Basile F. E. Curchod +1
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables…
A community-powered search of machine learning strategy space to find NMR property prediction models
Lars A. Bratholm, Will Gerrard, Brandon Anderson +26
The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML st…