Molecular Caps for Full Quantum Mechanical Computation of Peptide-Water Interaction Energy

Journal of Computational Chemistry

Volumn 24, Issue 15, 2003, Pages 1846-1852

  Zhang, D W ^a   Chen, X H ^a   Zhang, J Z H ^a,b  

^a NEW YORK UNIVERSITY   (United States)

^b NANJING UNIVERSITY   (China)

Author keywords

Interaction energy; Molecular fractionation with conjugate caps (MFCC); Quantum mechanical computation

Indexed keywords

BENCHMARKING; FRACTIONATION; MOLECULAR DYNAMICS; POLYPEPTIDES; SURFACE CHEMISTRY;

INTERACTION ENERGY;

QUANTUM THEORY;

PEPTIDE; WATER;

ALGORITHM; AMINO ACID SEQUENCE; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; PHYSICAL CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; AMINO ACID SEQUENCE; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PEPTIDES; QUANTUM THEORY; THERMODYNAMICS; WATER;

EID: 0142188262     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10346     Document Type: Article

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