Lennard–Jones parameters for the combine
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Marek Freindorf; Yihan Shao; Thomas R. Furlani; Jing Kong
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Article
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2005
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John Wiley and Sons
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English
⚖ 113 KB
## Abstract A combined DFT quantum mechanical and AMBER molecular mechanical potential (QM/MM) is presented for use in molecular modeling and molecular simulations of large biological systems. In our approach we evaluate Lennard–Jones parameters describing the interaction between the quantum mechan