Transferable atom equivalent multicentered multipole expansion method

Journal of Computational Chemistry

Volumn 24, Issue 4, 2003, Pages 512-529

  Whitehead, C E ^a,c   Breneman, C M ^a   Sukumar, N ^a   Ryan, M D ^b  

^a Research Rensselaer Polytechnic Institute   (United States)

^b MILLENNIUM PHARMACEUTICALS INC   (United States)

^c PFIZER INC   (United States)

Author keywords

Atoms in molecules; Molecular electrostatic potential; Multiple moments; TAE

Indexed keywords

CARRIER CONCENTRATION; CONFORMATIONS; MOLECULES; PROTEINS;

AB INITIO REFERENCE DISTRIBUTIONS; ATOMIC ELECTRON DENSITY DISTRIBUTIONS; ATOMS IN MOLECULES; INTEGRATED ATOMIC MULTIPLE MOMENTS; MOLECULAR ELECTROSTATIC POTENTIAL; MOLECULAR SURFACE DISTRIBUTIONS; PARTIAL CHARGE REFERENCE MODELS; TRANSFERABLE ATOM EQUIVALENTS;

ELECTRIC POTENTIAL;

ALANINE; DRUG; PROTEIN;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRICITY; ELECTRON; METHODOLOGY; PHYSICAL CHEMISTRY;

ALANINE; ALGORITHMS; CHEMISTRY, PHYSICAL; ELECTRONS; ELECTROSTATICS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; PROTEINS;

EID: 0037341579     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10240     Document Type: Article

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