An implementation of the nudged elastic band algorithm and application to the reaction mechanism of HGXPRTase from Plasmodium falciparum

Journal of Molecular Graphics and Modelling

Volumn 24, Issue 2, 2005, Pages 102-110

  Crehuet, Ramon ^a   Thomas, Aline ^b   Field, Martin J ^b  

^a DEPARTMENT OF ENVIRONMENTAL CHEMISTRY   (Spain)

^b INSTITUT DE BIOLOGIE STRUCTURALE   (France)

Author keywords

Dynamo program; Enzymatic reactions; Hybrid QM MM potentials; Nudged elastic band algorithm; Reaction paths

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; REACTION KINETICS;

ELASTIC BAND ALGORITHMS; MOLECULAR SCIENCE; PRODUCT STRUCTURES;

MOLECULAR DYNAMICS;

ENZYME; HYPOXANTHINE GUANINE XANTHINE PHOSPHORIBOSYLTRANSFERASE; UNCLASSIFIED DRUG;

ALGORITHM; CONFERENCE PAPER; ENZYME ANALYSIS; ENZYME MECHANISM; NONHUMAN; PLASMODIUM FALCIPARUM; PRIORITY JOURNAL; QUANTUM MECHANICS; REACTION ANALYSIS; SIMULATION; THEORETICAL STUDY;

ALANINE; ALGORITHMS; ANIMALS; COMPUTER SIMULATION; DIPEPTIDES; ELASTICITY; MODELS, MOLECULAR; PENTOSYLTRANSFERASES; PLASMODIUM FALCIPARUM; PROTOZOAN PROTEINS; THERMODYNAMICS;

PLASMODIUM FALCIPARUM;

EID: 25444454320     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2005.05.003     Document Type: Conference Paper

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