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Volumn 111, Issue 2, 2004, Pages 143-157

Conformational energy landscape of the acyl pocket loop in acetylcholinesterase: A Monte Carlo-generalized Born model study

(3) Carlacci, Louis a Millard, Charles B b Olson, Mark A b

a Army High Perf Comp Res Center (United States)

b UNITED STATES ARMY MEDICAL RESEARCH INSTITUTE OF INFECTIOUS DISEASES (United States)

Author keywords

Electrostatics; Entropy; Free energy calculation; Hydration; Implicit solvent model; Structural reorganization

Indexed keywords

ACETYLCHOLINESTERASE; DIISOPROPYLPHOSPHOFLUORIDATE; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; FLUORIDE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; ELECTROCHEMISTRY; ENERGY; MONTE CARLO METHOD; PRIORITY JOURNAL; STATISTICAL MODEL; STRUCTURE ANALYSIS; X RAY ANALYSIS;

ACETYLCHOLINESTERASE; ACYLATION; ANIMALS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ENERGY TRANSFER; ISOFLUROPHATE; MODELS, MOLECULAR; MONTE CARLO METHOD; PROTEIN CONFORMATION; THERMODYNAMICS; TORPEDO;

EID: 4644360675 PISSN: 03014622 EISSN: None Source Type: Journal
DOI: 10.1016/j.bpc.2004.05.007 Document Type: Article

Times cited : (9)

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