Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations

Journal of the American Chemical Society

Volumn 134, Issue 46, 2012, Pages 19146-19158

  Collu, Francesca ^a   Vargiu, Attilio V ^b   Dreier, Jürg ^c   Cascella, Michele ^a   Ruggerone, Paolo ^d  

^a UNIVERSITY OF BERN   (Switzerland)

^b IOM CNR LABORATORIO TASC   (Italy)

^c BASILEA PHARMACEUTICA INTERNATIONAL LTD   (Switzerland)

^d UNIVERSITY OF CAGLIARI   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BACTERIAL STRAINS; BINDING POCKETS; BINDING PROPERTIES; CARBAPENEMS; COMPUTATIONAL TECHNIQUE; ENERGY ESTIMATES; EXPERIMENTAL EVIDENCE; HYDRATION PROPERTIES; MEROPENEM; MOLECULAR DOCKING; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LEVELS; MULTIDRUG EFFLUX; PSEUDOMONAS AERUGINOSA;

ANTIBIOTICS; BINDING ENERGY; BINDING SITES; ESCHERICHIA COLI; MOLECULAR DYNAMICS;

COMPUTER SIMULATION;

IMIPENEM; MEMBRANE PROTEIN; MEROPENEM; MEXB PROTEIN; PERIPLASMIC PROTEIN; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; COMPUTER SIMULATION; DRUG PROTEIN BINDING; ENERGY; ESCHERICHIA COLI; HYDRATION; HYDROPHOBICITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; NONHUMAN; PSEUDOMONAS AERUGINOSA;

BACTERIAL OUTER MEMBRANE PROTEINS; COMPUTER SIMULATION; IMIPENEM; MEMBRANE TRANSPORT PROTEINS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; THIENAMYCINS;

EID: 84869433336     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja307803m     Document Type: Article

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