Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids

Journal of Computational Chemistry

Volumn 30, Issue 4, 2009, Pages 589-600

  Yu, Wenbo ^a   Liang, Lei ^a   Lin, Zijing ^a   Ling, Sanliang ^b   Haranczyk, Maciej ^c   Gutowski, Maciej ^b,c  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b HERIOT WATT UNIVERSITY   (United Kingdom)

^c UNIVERSITY OF GDA SK   (Poland)

Author keywords

Amino acid; Basis set; Density functional theory; Wave function theory

Indexed keywords

AMINATION; AMINES; AMINO ACIDS; BINDING SITES; HYDROGEN; HYDROGEN BONDS; MOLECULAR ORBITALS; ORGANIC ACIDS; PROBABILITY DENSITY FUNCTION; WAVE FUNCTIONS;

ACID MOLECULES; ACID SYSTEMS; BASIS SET; BEST CHOICES; DEPROTONATED SPECIES; DEPROTONATION ENERGIES; DFT METHODS; GENERALIZED GRADIENT APPROXIMATIONS; INTRAMOLECULAR HYDROGEN BONDS; PROTON AFFINITIES; PROTONATED; VERTICAL ELECTRON DETACHMENT ENERGIES; WAVE FUNCTION THEORY;

DENSITY FUNCTIONAL THEORY;

AMINO ACID;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; HYDROGEN BOND; QUANTUM THEORY;

AMINO ACIDS; HYDROGEN BONDING; MODELS, MOLECULAR; QUANTUM THEORY;

EID: 60849134287     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21091     Document Type: Article

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