Compatibility of Quantum Chemical Methods and Empirical (MM) Water Models in Quantum Mechanics/Molecular Mechanics Liquid Water Simulations

High-level (MP2, HF, and BLYP with the aug-cc-pVDZ basis set) quantum mechanics/molecular mechanics (QM/MM) Monte Carlo free energy simulations of liquid water are used here to test the compatibility of various QM methods with four standard empirical “molecular mechanics” (MM) water models. Consiste...

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Veröffentlicht in:The journal of physical chemistry letters 2010-01, Vol.1 (1), p.219-223
Hauptverfasser: Shaw, Katherine E, Woods, Christopher J, Mulholland, Adrian J
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Sprache:eng
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