Compatibility of quantum chemical methods and empirical (MM) water models in quantum mechanics/ molecular mechanics liquid water simulations

Journal of Physical Chemistry Letters

Volumn 1, Issue 1, 2010, Pages 219-223

  Shaw, Katherine E ^a   Woods, Christopher J ^a   Mulholland, Adrian J ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

General theory; Molecular structure; Quantum chemistry

Indexed keywords

AQUEOUS ENVIRONMENT; BASIS SETS; FREE ENERGY SIMULATIONS; GENERAL THEORY; LIQUID WATER; MONTE CARLO; QM/MM METHOD; QM/MM MODELING; QUANTUM-CHEMICAL METHODS; WATER MODELS; WATER MOLECULE;

BIOLOGICAL SYSTEMS; LIQUIDS; METHOD OF MOMENTS; MOLECULAR MECHANICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; QUANTUM CHEMISTRY; QUANTUM THEORY;

WATER TREATMENT;

EID: 77149168226     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz900096p     Document Type: Article

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