Molecular dynamics simulations of a set of isoniazid derivatives bound to InhA, the enoyl-acp reductase from M. tuberculosis

International Journal of Quantum Chemistry

Volumn 106, Issue 13, 2006, Pages 2689-2699

  Pasqualoto, Kerly F M ^a   Ferreira, Márcia M C ^a   Santos Filho, Osvaldo A ^b   Hopfinger, Anton J ^b  

^a UNIVERSITY OF CAMPINAS   (Brazil)

^b UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

Author keywords

Enoyl acp reductase; Hydrazides; Molecular dynamics simulations; Structure based design; Tuberculosis

Indexed keywords

BIOASSAY; COMPUTER SIMULATION; CONFORMATIONS; DERIVATIVES; DISEASES; MOLECULAR DYNAMICS;

HYDRAZIDES; MOLECULAR DYNAMICS SIMULATIONS (MDS); STRUCTURE-BASED DESIGN; TUBERCULOSIS;

DRUG PRODUCTS;

EID: 33749183078     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21055     Document Type: Conference Paper

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