15 citations · 24 across the 4 of their papers we have counts for
5 papers
Small Sample Limit of the Bennett Acceptance Ratio Method and the Variationally Derived Intermediates
Martin Reinhardt, Helmut Grubmüller
Free energy calculations based on atomistic Hamiltonians provide microscopic insight into the thermodynamic driving forces of biophysical or condensed matter systems. Many approach…
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…
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…
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…
Determining Free Energy Differences Through Variational Morphing
Martin Reinhardt, Helmut Grubmüller
Free energy calculations based on atomistic Hamiltonians and sampling are key to a first principles understanding of biomolecular processes, material properties, and macromolecular…