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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)

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Protein Structure and Dynamics Spectroscopy and Quantum Chemical Studies Molecular spectroscopy and chiralityUmbrella samplingMolecular dynamicsHistogramPotential of mean forceComputer scienceSampling (signal processing)Statistical physicsEnergy (signal processing)DipeptideAlgorithm

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1,750

FWCI

1.62

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References

18

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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

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