Structure-based ligand design by dynamically assembling molecular building blocks at binding site

Proteins: Structure, Function and Genetics

Volumn 36, Issue 4, 1999, Pages 462-470

  Liu, Haiyan ^a,b   Duan, Zhihong ^a   Luo, Qiming ^a   Shi, Yunyu ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b DUKE UNIVERSITY   (United States)

Author keywords

Computer simulation; De novo design; Flexible docking; HIV protease; Stochastic dynamics

Indexed keywords

PROTEINASE; PROTEINASE INHIBITOR; VIRUS ENZYME;

ARTICLE; BINDING SITE; COMPUTER SIMULATION; CONFORMATIONAL TRANSITION; ENZYME BINDING; ENZYME CONFORMATION; HUMAN IMMUNODEFICIENCY VIRUS 1; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; STOCHASTIC MODEL; STRUCTURE ANALYSIS; VIRUS INHIBITION;

ALGORITHMS; BINDING SITES; COMPUTER SIMULATION; DIPEPTIDES; DRUG DESIGN; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; LIGANDS; MODELS, MOLECULAR; PEPSTATINS; PROTEIN BINDING; PROTEIN CONFORMATION; STOCHASTIC PROCESSES; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS; HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 0032769150     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0134(19990901)36:4<462::AID-PROT10>3.0.CO;2-7     Document Type: Article

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