38 citations · 58 across the 5 of their papers we have counts for
5 papers
Measuring the limit of perception of bond stiffness of interactive molecules in VR via a gamified psychophysics experiment
Rhoslyn Roebuck Williams, Jonathan Barnoud, Luis Toledo +2
Molecular dynamics (MD) simulations provide crucial insight into molecular interactions and biomolecular function. With interactive MD simulations in VR (iMD-VR), chemists can now…
AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems
Mohamed Dhouioui, Jonathan Barnoud, Rhoslyn Roebuck Williams +3
Molecular dynamics (MD) simulations are a crucial computational tool for researchers to understand and engineer molecular structure and function in areas such as drug discovery, pr…
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…
Martinize2 and Vermouth: Unified Framework for Topology Generation
Peter C. Kroon, Fabian Grünewald, Jonathan Barnoud +5
Ongoing advances in force field and computer hardware development enable the use of molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of reach…
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…