Quantum mechanics/molecular mechanics studies of the mechanism of falcipain-2 inhibition by the epoxysuccinate E64

Biochemistry

Volumn 53, Issue 20, 2014, Pages 3336-3346

  Arafet, Kemel ^a   Ferrer, Silvia ^a   Martí, Sergio ^a   Moliner, Vicent ^a  

^a UNIVERSITAT JAUME I   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DEVELOPING COUNTRIES; MALARIA CONTROL; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOSQUITO CONTROL;

ANTIMALARIAL DRUG; DEVELOPING WORLD; INADEQUATE CONTROLS; INHIBITORY ACTIVITY; MOLECULAR DYNAMICS SIMULATIONS; MOSQUITO VECTORS; QUANTUM MECHANICS/MOLECULAR MECHANICS; REACTION MECHANISM;

REACTION KINETICS;

CARBON; FALCIPAIN 2; HYDROGEN; N [N (3 CARBOXYOXIRANE 2 CARBONYL)LEUCYL]AGMATINE;

ALKYLATION; ARTICLE; CONFORMATION; CONTROLLED STUDY; CRYSTAL STRUCTURE; ENERGY; ENZYME INHIBITION; HYBRID; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; NONHUMAN; NUCLEOPHILICITY; PH; PLASMODIUM FALCIPARUM; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM MECHANICS; REACTION ANALYSIS; SIMULATION;

ANTIMALARIALS; CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; CYSTEINE ENDOPEPTIDASES; HUMANS; LEUCINE; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; PLASMODIUM FALCIPARUM; QUANTUM THEORY;

EID: 84901417389     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi500060h     Document Type: Article

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