Solvation studies of DMP323 and A76928 bound to HIV protease: Analysis of water sites using grand canonical Monte Carlo simulations

Protein Science

Volumn 7, Issue 3, 1998, Pages 573-579

  Marrone, Tami J ^a,d   Resat, Haluk ^b   Nicholas Hodge, C ^c   Chang, Chong Hwan ^c   Mccammon, J Andrew ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b KOÇ UNIVERSITY   (Turkey)

^c DUPONT COMPANY   (United States)

^d AGOURON PHARMACEUTICALS INC   (United States)

Author keywords

Grand canonical Monte Carlo; HIV protease; Simulation; Water

Indexed keywords

4,7 DIBENZYL 2,3,4,5,6,7 HEXAHYDRO 5,6 DIHYDROXY 1,3 BIS[4 (HYDROXYMETHYL)BENZYL] 2H 1,3 DIAZEPIN 2 ONE; A 76928; PROTEINASE INHIBITOR; UNCLASSIFIED DRUG; WATER;

ARTICLE; CRYSTAL STRUCTURE; DRUG DESIGN; HUMAN IMMUNODEFICIENCY VIRUS 1; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; SOLVATION; SYSTEM ANALYSIS;

EID: 0031887345     PISSN: 09618368     EISSN: None     Source Type: Journal    
DOI: 10.1002/pro.5560070305     Document Type: Article

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