We describe a framework for interactive molecular dynamics in a multiuser virtual reality (VR)
environment, combining rigorous cloud-mounted atomistic physics simulations with …

The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising
drug target, but little is known about structural aspects of how it binds to its 11 natural cleavage …

As molecular scientists have made progress in their ability to engineer nanoscale molecular
structure, we face new challenges in our ability to engineer molecular dynamics (MD) and …

The main protease (Mpro) of the SARS-CoV-2 virus is one focus of drug development efforts
for COVID-19. Here, we show that interactive molecular dynamics in virtual reality (iMD-VR) …

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 …

The emerging fields of citizen science and gamification reformulate scientific problems as
games or puzzles to be solved. Through engaging the wider non-scientific community, …

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 …

In most VR experiences, the visual sense dominates other modes of sensory input, encouraging
non-visual senses to respond as if the visual were real. The simulated visual world thus …

… Deeks, know me better than anyone else and have supported me unconditionally throughout
this time. My mother, Mary Deeks, … my late father, Henry Deeks, who I am deeply saddened …

The main protease (Mpro) of SARS-CoV-2 is central to its viral lifecycle and is a promising
drug target, but little is known concerning structural aspects of how it binds to its 11 natural …