Concepedia

Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo

Ge Yunhui, Oliver Melling, Weiming Dong, Jonathan W. Essex, David L. Mobley

Journal of Computer-Aided Molecular Design · 2022 · 10 citations · 34 references

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References

34

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

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<i>Coot</i>: model-building tools for molecular graphics

Paul Emsley, Kevin Cowtan · Acta Crystallographica Section D Biological Crystallography · 2004 · 31.4K citations · Full text

, , +17

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text

, , +13

Features and development of <i>Coot</i>

Paul Emsley, Bernhard Lohkamp, W. G. Scott et al. · Acta Crystallographica Section D Biological Crystallography · 2010 · 29.6K citations · Full text

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A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations

, , +13