Molecular dynamics free energy calculation in four dimensions
- 15 July 1994
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 101 (2), 1417-1422
- https://doi.org/10.1063/1.467765
Abstract
No abstract availableKeywords
This publication has 9 references indexed in Scilit:
- A Structure Refinement Method Based on Molecular Dynamics in Four Spatial DimensionsJournal of Molecular Biology, 1993
- An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexesJournal of Computer-Aided Molecular Design, 1993
- Reaction paths and free energy profiles for conformational transitions: An internal coordinate approachThe Journal of Chemical Physics, 1991
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984
- Sodium chloride ion pair interaction in water: computer simulationChemical Physics Letters, 1984
- Equation of state for the Lennard-Jones fluidMolecular Physics, 1979
- A molecular dynamics and Monte Carlo study of solvent effects on the conformational equilibrium of n-butane in CCl4a),b)The Journal of Chemical Physics, 1979
- Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella samplingJournal of Computational Physics, 1977
- Some Topics in the Theory of FluidsThe Journal of Chemical Physics, 1963