article
Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations
Computer Physics Communications · 2001 · Vol. 135(1) · pp. 40–57
Marc Souaille✉(Université de Montréal)Benoı̂t Roux(Université de Montréal)
Protein Structure and DynamicsSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesUmbrella samplingFree energy perturbationThermodynamic integrationHistogramMolecular dynamicsEnergy (signal processing)Statistical physicsSampling (signal processing)Extension (predicate logic)Algorithm
Funding
- Medical Research Council
Citations
1,012
FWCI
1.27
field-weighted impact
References
22
Percentile
78%
vs. same field & year
Citations per year
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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 calculation of the potential of mean force using computer simulations
Computer Physics Communications · 1995 · 1,750 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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