Combining molecular dynamics and docking simulations of the cytidine deaminase from Mycobacterium tuberculosis H37Rv

Journal of Molecular Modeling

Volumn 18, Issue 2, 2012, Pages 467-479

  Timmers, Luís Fernando Saraiva MacEdo ^a,b   Ducati, Rodrigo Gay ^b   Sánchez Quitian, Zilpa Adriana ^b   Basso, Luiz Augusto ^b   Santos, Diógenes Santiago ^b   De Azevedo Jr , Walter Filgueira ^a,b  

^a Instituto Nacional de Ciência e Tecnologia em Tuberculose INCT TB   (Brazil)

^b PONTIFICAL CATHOLIC UNIVERSITY OF RIO GRANDE DO SUL   (Brazil)

Author keywords

Free energy of binding; IC 50 determination; Molecular docking simulation; Molecular dynamics simulation

Indexed keywords

CYTIDINE DEAMINASE;

ARTICLE; COMPUTER MODEL; ENZYME ACTIVITY; ENZYME STRUCTURE; IC 50; IN VITRO STUDY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL;

CYTIDINE DEAMINASE; ENZYME STABILITY; HUMANS; INHIBITORY CONCENTRATION 50; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MYCOBACTERIUM TUBERCULOSIS; PROTEIN BINDING; PROTEIN STRUCTURE, QUATERNARY;

MYCOBACTERIUM TUBERCULOSIS;

EID: 84861234064     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1045-0     Document Type: Article

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