Concepedia

Active-site residues move independently from the rest of the protein in a 200 ns molecular dynamics simulation of cytochrome P450 CYP119

Relly Brandman, Jed N. Lampe, Yigal Brandman, Paul R. Ortiz de Montellano

Archives of Biochemistry and Biophysics · 2011 · 20 citations · 33 references

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References

33

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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Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K 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

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

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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

, , +14