3 papers
cs.LG2025
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…
q-bio.QM2025
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…
cs.HC2024
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…