Fully quantum mechanical energy optimization for protein-ligand structure

Journal of Computational Chemistry

Volumn 25, Issue 12, 2004, Pages 1431-1437

  Xiang, Yun ^a   Zhang, D W ^a   Zhang, John Z H ^a  

^a NEW YORK UNIVERSITY   (United States)

Author keywords

Protein ligand structure; Quantum mechanical energy optimization

Indexed keywords

ADIPOCYTE; MOLECULAR FRACTIONATION; PROTEIN-LIGAND STRUCTURE; QUANTUM MECHANICAL ENERGY OPTIMIZATION;

AMINO ACIDS; BINDING ENERGY; HYDROGEN; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NUMERICAL METHODS; OPTIMIZATION; PROTEINS; SPECTRUM ANALYSIS;

QUANTUM THEORY;

CARRIER PROTEIN; FATTY ACID BINDING PROTEIN; LIGAND; PROPIONIC ACID; PROPIONIC ACID DERIVATIVE; PROTEIN;

ARTICLE; CHEMISTRY; METABOLISM; PROTEIN CONFORMATION; QUANTUM THEORY; THEORETICAL MODEL; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CARRIER PROTEINS; CRYSTALLOGRAPHY, X-RAY; FATTY ACID-BINDING PROTEINS; LIGANDS; MODELS, THEORETICAL; PROPIONIC ACIDS; PROTEIN CONFORMATION; PROTEINS; QUANTUM THEORY; THERMODYNAMICS;

EID: 4043162081     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20069     Document Type: Article

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