article
The calculation of the potential of mean force using computer simulations
Computer Physics Communications · 1995 · Vol. 91(1-3) · pp. 275–282
Benoı̂t Roux✉(Université de Montréal)
Protein Structure and DynamicsSpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chiralityUmbrella samplingMolecular dynamicsHistogramPotential of mean forceComputer scienceSampling (signal processing)Statistical physicsEnergy (signal processing)DipeptideAlgorithm
Citations
1,750
FWCI
1.62
field-weighted impact
References
18
Percentile
84%
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References
Statistical Mechanics of Fluid Mixtures
The Journal of Chemical Physics · 1935 · 3,432 citations
Comparison of simple potential functions for simulating liquid water
The Journal of Chemical Physics · 1983 · 41,376 citations
Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid
Chemical Physics Letters · 1974 · 1,405 citations
THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method
Journal of Computational Chemistry · 1992 · 6,790 citations
<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations
Journal of Computational Chemistry · 1983 · 14,885 citations
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