Molecular mechanics models for tetracycline analogs

Journal of Computational Chemistry

Volumn 30, Issue 2, 2009, Pages 243-255

  Aleksandrov, Alexey ^a   Simonson, Thomas ^a  

^a LABORATOIRE DE BIOCHIMIE   (France)

Author keywords

Antibiotic; Drug design; Force field; Molecular dynamics; Molecular recognition

Indexed keywords

ANTIBIOTICS; CHEMICAL BONDS; CONFORMATIONS; DYNAMICS; MECHANICS; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR RECOGNITION; MOLECULES; NUCLEIC ACIDS; RNA; SIMULATED ANNEALING; TECHNETIUM;

AB INITIO ENERGIES; AB INITIO METHODS; AB INITIO STRUCTURES; AB-INITIO; ANHYDROTETRACYCLINE; ANTIBIOTIC; BIOMOLECULAR COMPLEXES; CONFORMATIONAL SEARCHES; DOXYCYCLINE; DRUG DESIGN; FORCE FIELD; FREE ENERGY SIMULATIONS; INTERMOLECULAR FORCES; LOW-ENERGY STRUCTURES; MECHANICS MODELS; RMS DEVIATIONS; SOLVATED COMPLEXES; SUPER MOLECULES; WATER MOLECULES; ZWITTERIONIC TAUTOMERS;

STRUCTURAL DESIGN;

MAGNESIUM; PROTEIN; PROTEIN SYNTHESIS INHIBITOR; PROTON; REPRESSOR PROTEIN; RNA; TETRACYCLINE DERIVATIVE; TETRACYCLINE RESISTANCE ENCODING TRANSPOSON REPRESSOR PROTEIN; TETRACYCLINE RESISTANCE-ENCODING TRANSPOSON REPRESSOR PROTEIN; UNCLASSIFIED DRUG;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG DESIGN; METABOLISM; RIBOSOME;

BINDING SITES; COMPUTER SIMULATION; DRUG DESIGN; MAGNESIUM; MODELS, MOLECULAR; PROTEIN SYNTHESIS INHIBITORS; PROTEINS; PROTONS; REPRESSOR PROTEINS; RIBOSOMES; RNA; TETRACYCLINES;

EID: 58249090527     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21040     Document Type: Article

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