The Alzheimer’s Peptides Aβ40 and 42 Adopt Distinct Conformations in Water: A Combined MD / NMR Study

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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LINCS: A linear constraint solver for molecular simulations

Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 17.1K citations

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

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Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models

Shuichi Miyamoto, Peter A. Kollman · Journal of Computational Chemistry · 1992 · 7.6K citations

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GROMACS 3.0: a package for molecular simulation and trajectory analysis

Erik Lindahl, Berk Hess, David van der Spoel · Journal of Molecular Modeling · 2001 · 7K citations

Natural Sciences, Chemistry, Biomolecular Modeling +12