Identification of Possible Binding Sites for Morphine and Nicardipine on the Multidrug Transporter P-Glycoprotein Using Umbrella Sampling Techniques

Journal of Chemical Information and Modeling

Volumn 55, Issue 6, 2015, Pages 1202-1217

  Subramanian, Nandhitha ^a   Condic Jurkic, Karmen ^a   Mark, Alan E ^a   O'Mara, Megan L ^a,b  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; FREE ENERGY; GLYCOPROTEINS; MOLECULAR DYNAMICS; SUBSTRATES;

MOLECULAR DYNAMICS SIMULATIONS; MULTIDRUG RESISTANCE; MULTIDRUG TRANSPORTERS; P-GLYCOPROTEIN; POTENTIAL DRUG; SUBSTRATE UPTAKE; TRANS-MEMBRANE PORES; UMBRELLA SAMPLING;

BINDING SITES;

MORPHINE; MULTIDRUG RESISTANCE PROTEIN; NICARDIPINE; PROTEIN BINDING;

BINDING SITE; BIOLOGY; CHEMISTRY; METABOLISM; MOLECULAR DYNAMICS; PROCEDURES; PROTEIN SECONDARY STRUCTURE;

BINDING SITES; COMPUTATIONAL BIOLOGY; MOLECULAR DYNAMICS SIMULATION; MORPHINE; NICARDIPINE; P-GLYCOPROTEINS; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY;

EID: 84934893126     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5007382     Document Type: Article

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