Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 inhibitors

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 12, 2003, Pages 861-880

  Zoete, V ^a   Michielin, O ^b   Karplus, Marci ^a,c  

^a UNIVERSITÉ LOUIS PASTEUR   (France)

^b LUDWIG INSTITUTE FOR CANCER RESEARCH   (Switzerland)

^c HARVARD UNIVERSITY   (United States)

Author keywords

Binding free energy estimation; Continuum electrostatics; Drug design; HIV 1 protease; LIE method; Ligand binding

Indexed keywords

BINDING ENERGY; BOLTZMANN EQUATION; COMPLEXATION; DISSOCIATION; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS; POISSON EQUATION; PROTEINS; SOLVENTS; VAN DER WAALS FORCES;

BINDING FREE ENERGY; BINDING FREE ENERGY ESTIMATION; CONTINUUM ELECTROSTATIC; DRUG DESIGN; ENERGY ESTIMATION; HIV-1 PROTEASE; HIV-1 PROTEASE INHIBITORS; INHIBITOR-COMPLEX; LIE METHOD; LIGAND BINDING;

ELECTROSTATICS;

A 76889; A 76928; A 77003; A 78791; A 79285; AHA 001; AHA 006; AMPRENAVIR; ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; EP 000244; EP 000987; EP 001186; EP 001218; EP 001224; EP 001225; EP 001237; EP 001238; EP 001239; GR 126045; INDINAVIR; KYNOSTATIN 272; L 738317; NELFINAVIR; PROTEINASE; PROTEINASE INHIBITOR; SB 203238; SB 204144; SB 206343; SOLVENT; UNCLASSIFIED DRUG; UNINDEXED DRUG;

CHEMICAL PARAMETERS; COMPLEX FORMATION; CORRELATION COEFFICIENT; DRUG STRUCTURE; ENERGY TRANSFER; HUMAN IMMUNODEFICIENCY VIRUS 1; IC 50; LIGAND BINDING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; POISSON DISTRIBUTION; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN ISOLATION; PROTEIN STRUCTURE; REVIEW; SOLVATION; STATISTICAL MODEL;

EID: 1942539324     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JCAM.0000021882.99270.4c     Document Type: Review

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