Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA

Journal of the American Chemical Society

Volumn 123, Issue 22, 2001, Pages 5221-5230

  Wang, J ^a   Morin, P ^b   Wang, W ^a   Kollman, P A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b DUPONT COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LIGANDS;

COMPUTER SIMULATION; CRYSTAL STRUCTURE; MOLECULAR DYNAMICS; PROTEINS;

FREE ENERGY;

9 CHLORO 4,5,6,7 TETRAHYDRO 5 METHYL 6 (3 METHYL 2 BUTENYL)IMIDAZO[4,5,1 JK][1,4]BENZODIAZEPINE 2(1H) THIONE; EFAVIRENZ; RNA DIRECTED DNA POLYMERASE INHIBITOR; TIVIRAPINE;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; BINDING SITE; CALCULATION; COMPLEX FORMATION; CRYSTAL STRUCTURE; DRUG BINDING; DRUG CONFORMATION; DRUG STRUCTURE; ENERGY; HUMAN IMMUNODEFICIENCY VIRUS 1; MOLECULAR DYNAMICS; MOLECULAR MODEL; PREDICTION; QUANTUM MECHANICS; RELIABILITY; REPRODUCIBILITY; RETROVIRUS; SIMULATION;

HIV-1 REVERSE TRANSCRIPTASE; MODELS, MOLECULAR; OXAZINES; POISSON DISTRIBUTION; PROTEIN BINDING; PROTEIN CONFORMATION; QUANTUM THEORY; REVERSE TRANSCRIPTASE INHIBITORS; THERMODYNAMICS;

EID: 0034811498     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja003834q     Document Type: Article

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