15 citations · 15 across the 1 of their papers we have counts for
3 papers
cond-mat.soft2020
Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-range Electrostatics and Mean-field Hydrodynamics
Martin Reinhardt, Neil J. Bruce, Daria B. Kokh +1
Simulations of macromolecular diffusion and adsorption in confined environments can offer valuable mechanistic insights into numerous biophysical processes. In order to model solut…
physics.comp-ph2020★ 15 cited
GROMACS Implementation of Free Energy Calculations with Non-Pairwise Variationally Derived Intermediates
Martin Reinhardt, Helmut Grubmüller
Gradients in free energies are the driving forces of physical and biochemical systems. To predict free energy differences with high accuracy, Molecular Dynamics (MD) and other meth…
physics.comp-ph2020
Variationally Derived Intermediates for Correlated Free Energy Estimates between Intermediate States
Martin Reinhardt, Helmut Grubmüller
Free energy difference calculations based on atomistic simulations generally improve in accuracy when sampling from a sequence of intermediate equilibrium thermodynamic states that…