Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design

Biochimica et Biophysica Acta - General Subjects

Volumn 1850, Issue 5, 2015, Pages 966-971

  Cole, Daniel J ^a   Tirado Rives, Julian ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

Enhanced sampling; Free energy perturbation; Non nucleoside inhibitors of HIV 1 reverse transcriptase; Replica exchange with solute tempering

Indexed keywords

CYSTEINE; NONNUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITOR; RNA DIRECTED DNA POLYMERASE; TYROSINE; ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; BENZOXAZOLE DERIVATIVE; LIGAND; PROTEIN BINDING; REVERSE TRANSCRIPTASE, HUMAN IMMUNODEFICIENCY VIRUS 1; RNA DIRECTED DNA POLYMERASE INHIBITOR;

ARTICLE; BINDING AFFINITY; BINDING SITE; COMPUTER PROGRAM; CONTROLLED STUDY; DRUG DESIGN; DRUG STRUCTURE; HUMAN IMMUNODEFICIENCY VIRUS; HYDROPHOBICITY; INTERMETHOD COMPARISON; LIGAND BINDING; MOLECULAR DYNAMICS; MONTE CARLO METHOD; PREDICTION; PRIORITY JOURNAL; ANTAGONISTS AND INHIBITORS; ANTIVIRAL RESISTANCE; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER AIDED DESIGN; ENERGY TRANSFER; GENETICS; METABOLISM; MUTATION; PROTEIN CONFORMATION; STRUCTURE ACTIVITY RELATION;

HUMAN IMMUNODEFICIENCY VIRUS 1;

ANTI-HIV AGENTS; BENZOXAZOLES; COMPUTER-AIDED DESIGN; DRUG DESIGN; DRUG RESISTANCE, VIRAL; ENERGY TRANSFER; HIV REVERSE TRANSCRIPTASE; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; MONTE CARLO METHOD; MUTATION; PROTEIN BINDING; PROTEIN CONFORMATION; REVERSE TRANSCRIPTASE INHIBITORS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84923169971     PISSN: 03044165     EISSN: 18728006     Source Type: Journal    
DOI: 10.1016/j.bbagen.2014.08.018     Document Type: Article

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