431 citations · 934 across the 11 of their papers we have counts for
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Bayesian electron density determination from sparse and noisy single-molecule X-ray scattering images
Steffen Schultze, Helmut Grubmüller
Single molecule X-ray scattering experiments using free electron lasers hold the potential to resolve both single structures and structural ensembles of biomolecules. However, mole…
Why solvent response contributions to solvation free energies are compatible with Ben-Naim's theorem
Leonard P. Heinz, Helmut Grubmüller
We resolve a seeming paradox arising from a common misinterpretation of Ben-Naim's theorem, which rests on a pairwise decomposition of the Hamiltonian of a molecular solute/solvent…
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…
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…