104 citations · 134 across the 4 of their papers we have counts for
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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…
physics.bio-ph2019
Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking
Helen M. Deeks, Rebecca K. Walters, Stephanie R. Hare +3
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 co…