Concepedia

Molecular insights into the role of a distal F240A mutation that alters CYP1A1 activity towards persistent organic pollutants

Veronika Navrátilová, Markéta Paloncýová, Karel Berka, Shintaro Mise, Yuki Haga, Chisato Matsumura, Toshiyuki Sakaki, Hideyuki Inui, Michal Otyepka

Biochimica et Biophysica Acta (BBA) - General Subjects · 2017 · 13 citations · 51 references

DOI

Concepts

References

51

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 dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations

, , +14

Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

, , +15

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

, , +17