An optimized MM/PBSA virtual screening approach applied to an HIV-1 gp41 fusion peptide inhibitor

Proteins: Structure, Function and Bioinformatics

Volumn 79, Issue 11, 2011, Pages 3221-3235

  Venken, Tom ^a   Krnavek, Daniela ^b   Münch, Jan ^b   Kirchhoff, Frank ^b   Henklein, Petra ^c   de Maeyer, Marc ^a   Voet, Arnout ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b UNIVERSITY HOSPITAL ULM   (Germany)

^c CHARITÉ UNIVERSITÄTSMEDIZIN BERLIN   (Germany)

Author keywords

Gp41; HIV 1 entry; MM GBSA; MM PBSA; Molecular dynamics; Peptide peptide interactions; Virtual screening

Indexed keywords

AMINO ACID; GLYCOPROTEIN GP 41; HYBRID PROTEIN; PROTEIN INHIBITOR; UNCLASSIFIED DRUG; VIRUS INHIBITORY PEPTIDE DERIVATIVE; VIRUS PROTEIN;

ANTIVIRAL ACTIVITY; ARTICLE; COMPLEX FORMATION; COMPUTER MODEL; DIELECTRIC CONSTANT; HUMAN IMMUNODEFICIENCY VIRUS 1; MOLECULAR DYNAMICS; MOLECULAR MECHANICS POISSON BOLTZMANN SURFACE AREA; NONHUMAN; POINT MUTATION; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN FUNCTION; PROTEIN PROTEIN INTERACTION; PROTEIN SYNTHESIS; SCREENING; SIMULATION; VIRUS ENTRY;

ALPHA 1-ANTITRYPSIN; AMINO ACID SEQUENCE; ANTIVIRAL AGENTS; COMPUTER SIMULATION; ENTROPY; HIV ENVELOPE PROTEIN GP41; HIV FUSION INHIBITORS; HUMANS; MOLECULAR DYNAMICS SIMULATION; PEPTIDE FRAGMENTS; PROTEIN CONFORMATION; RECOMBINANT FUSION PROTEINS; THERMODYNAMICS; VIRUS INTERNALIZATION;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 80053963569     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.23158     Document Type: Article

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