Concepedia

Inhibition of pancreatic lipase by the constituents in St. John's Wort: In vitro and in silico investigations

Xu-Dong Hou, Xiao‐Qing Guan, Yun‐Feng Cao, Zi-Miao Weng, Qing Hu, Haibin Liu, Shou-Ning Jia, Shizhu Zang, Qi Zhou, Ling Yang,

International Journal of Biological Macromolecules · 2019 · 62 citations · 53 references

DOI

Concepts

References

53

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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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

Polymorphic transitions in single crystals: A new molecular dynamics method

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

, , +15

GROMACS: Fast, flexible, and free

David van der Spoel, Erik Lindahl, Berk Hess et al. · Journal of Computational Chemistry · 2005 · 19.1K citations

, , +17

Canonical sampling through velocity rescaling

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

, , +17