160 citations · 355 across the 7 of their papers we have counts for
Showing 2023Show all
2 papers · 1 filter
physics.chem-ph2023★ 14 cited
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…
physics.bio-ph2023★ 16 cited
Fluctuation relations to calculate protein redox potentials from molecular dynamics simulations
A. S. F. Oliveira, J. Rubio, C. E. M. Noble +3
The tunable design of protein redox potentials promises to open a range of applications in biotechnology and catalysis. Here we introduce a method to calculate redox potential chan…