Empirical formulation and parameterization of cation-π interactions for protein modeling

Journal of Computational Chemistry

Volumn 33, Issue 2, 2012, Pages 153-162

  Du, Qi Shi ^a,b,c   Long, Si Yu ^a   Meng, Jian Zong ^b   Huang, Ri Bo ^a,b  

^a NATIONAL ENGINEERING RESEARCH CENTER FOR NON FOOD BIOREFINERY   (China)

^b GUANGXI UNIVERSITY   (China)

^c GORDON LIFE SCIENCE INSTITUTE   (United States)

Author keywords

amino acids; cation interaction; empirical equation; formulization; parameterization; protein structure; quantum chemistry

Indexed keywords

AROMATIC AMINO ACID; BENCHMARK CALCULATIONS; EMPIRICAL APPROACH; EMPIRICAL EQUATION; EMPIRICAL EQUATIONS; FORCE FIELD PARAMETERS; FORMULIZATION; HYDROPHOBIC INTERACTIONS; INTERACTION BEHAVIOR; INTERACTION ENERGIES; LENNARD JONES; METALLIC CATIONS; NATURAL AMINO ACIDS; ORIENTATION ANGLES; ORIENTATION DEPENDENT; POLYNOMIAL FUNCTIONS; PROTEIN INTERACTION; PROTEIN MODELING; PROTEIN STRUCTURE; PROTEIN STRUCTURES; PROTONATED; VAN DER WAALS INTERACTIONS;

AMINO ACIDS; HYDROGEN BONDS; HYDROPHOBICITY; MOLECULAR DYNAMICS; PARAMETERIZATION; PROTEINS; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

POSITIVE IONS;

AMINO ACID; CATION; METAL; PROTEIN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; QUANTUM THEORY;

AMINO ACIDS; CATIONS; METALS; MODELS, CHEMICAL; PROTEINS; QUANTUM THEORY;

EID: 82555165779     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21951     Document Type: Article

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