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Maria M Reif

Showing results (1-10 of 24) with videos related to

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Theoretical Chemistry Accounts|June 23, 2015
Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarizationMaria M Reif, Chris Oostenbrink
Journal of Chemical Theory and Computation|June 2, 2022
Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical ModificationsMaria M Reif, Martin Zacharias
Journal of Computational Chemistry|May 18, 2016
Rapid approximate calculation of water binding free energies in the whole hydration domain of (bio)macromoleculesMaria M Reif, Martin Zacharias
Journal of Computational Chemistry|October 24, 2014
Molecular dynamics simulation of configurational ensembles compatible with experimental FRET efficiency data through a restraint on instantaneous FRET efficienciesMaria M Reif, Chris Oostenbrink
Methods in Molecular Biology (Clifton, N.J.)|December 10, 2021
Computational Tools for Accurate Binding Free-Energy PredictionMaria M Reif, Martin Zacharias
Journal of Computational Chemistry|November 20, 2013
Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulationMaria M Reif, Chris Oostenbrink
The Journal of Chemical Physics|April 19, 2011
Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ionsMaria M Reif, Philippe H Hünenberger
The Journal of Chemical Physics|April 19, 2011
Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in waterMaria M Reif, Philippe H Hünenberger
The Journal of Physical Chemistry. B|May 14, 2016
Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity-Basity Scale RevisitedMaria M Reif, Philippe H Hünenberger
Structure (London, England : 1993)|September 1, 2023
Efficient and accurate calculation of proline cis/trans isomerization free energies from Hamiltonian replica exchange molecular dynamics simulationsMaximilian Kienlein, Martin Zacharias, Maria M Reif
Pageof 3

Showing results (1-10 of 24) with videos related to

Sort By:
Pageof 3
Theoretical Chemistry Accounts|June 23, 2015
Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarizationMaria M Reif, Chris Oostenbrink
Journal of Chemical Theory and Computation|June 2, 2022
Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical ModificationsMaria M Reif, Martin Zacharias
Journal of Computational Chemistry|May 18, 2016
Rapid approximate calculation of water binding free energies in the whole hydration domain of (bio)macromoleculesMaria M Reif, Martin Zacharias
Journal of Computational Chemistry|October 24, 2014
Molecular dynamics simulation of configurational ensembles compatible with experimental FRET efficiency data through a restraint on instantaneous FRET efficienciesMaria M Reif, Chris Oostenbrink
Methods in Molecular Biology (Clifton, N.J.)|December 10, 2021
Computational Tools for Accurate Binding Free-Energy PredictionMaria M Reif, Martin Zacharias
Journal of Computational Chemistry|November 20, 2013
Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulationMaria M Reif, Chris Oostenbrink
The Journal of Chemical Physics|April 19, 2011
Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ionsMaria M Reif, Philippe H Hünenberger
The Journal of Chemical Physics|April 19, 2011
Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in waterMaria M Reif, Philippe H Hünenberger
The Journal of Physical Chemistry. B|May 14, 2016
Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity-Basity Scale RevisitedMaria M Reif, Philippe H Hünenberger
Structure (London, England : 1993)|September 1, 2023
Efficient and accurate calculation of proline cis/trans isomerization free energies from Hamiltonian replica exchange molecular dynamics simulationsMaximilian Kienlein, Martin Zacharias, Maria M Reif
Pageof 3