The importance of multipole moments when describing water and hydrated amino acid cluster geometry

Molecular Physics

Volumn 106, Issue 12-13, 2008, Pages 1495-1510

  Shaik, Majeed S ^a   Devereux, Michael ^a,b   Popelier, Paul L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b UNIVERSITY OF BASEL   (Switzerland)

Author keywords

Ab initio; AMBER; Amino acid; Atoms in molecules; CHARMM; Clusters; Force field; MMFF; Multipole moments; OPLS; Point charge; Quantum chemical topology; TAFF; TIP4P; Water

Indexed keywords

AMINES; AMINO ACIDS; CHLORINE COMPOUNDS; ORGANIC ACIDS;

AB INITIO; AMBER; AMINO ACID; ATOMS IN MOLECULES; CHARMM; CLUSTER GEOMETRIES; CLUSTERS; FORCE FIELD; MMFF; MULTIPOLE; MULTIPOLE MOMENTS; OPLS; OPTIMIZED GEOMETRIES; POINT CHARGE; POINT-CHARGE MODELS; PROTEIN HYDRATION; PURE WATER; QUANTUM CHEMICAL TOPOLOGY; TAFF; TIP4P; WATER;

HYDRATION;

EID: 52149120342     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802060708     Document Type: Article

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