The reliability of molecular dynamics simulations of the multidrug transporter P-glycoprotein in a membrane environment.

ABSTRACT: Despite decades of research, the mechanism of action of the ABC multidrug transporter P-glycoprotein (P-gp) remains elusive. Due to experimental limitations, many researchers have turned to molecular dynamics simulation studies in order to investigate different aspects of P-gp function. However, such studies are challenging and caution is required when interpreting the results. P-gp is highly flexible and the time scale on which it can be simulated is limited. There is also uncertainty regarding the accuracy of the various crystal structures available, let alone the structure of the protein in a physiologically relevant environment. In this study, three alternative structural models of mouse P-gp (3G5U, 4KSB, 4M1M), all resolved to 3.8 Å, were used to initiate sets of simulations of P-gp i

SUBMITTER: Condic-Jurkic K 

PROVIDER: S-EPMC5785007 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature