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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…