Substrate Transport is Mediated not only by P-glycoprotein but also by Lipid Penetration

Abstract excerpt

<h4>ABSTRACT</h4> In association with large-scale conformational changes, the members of the ATP-binding cassette (ABC) transporter superfamily such as P-glycoprotein (P-gp) pump endogenous cytotoxic substances and exogenous drugs out of cells. Here, a series of nonequilibrium-driven molecular dynamics (MD) simulations are sophisticatedly combined to provide a generally effective access to quantitatively investig...

Topics

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• Adenosine Triphosphate
• Algorithms
• Amino Acid Substitution
• ATP Binding Cassette Transporter, Subfamily B, Member 1
• Drug Design
• Molecular Dynamics Simulation
• Protein Conformation
• Structure-Activity Relationship

Identifiers and source

Literature Corpus work

cb3aaf59-44b9-5372-a117-01db4144a2dd

DOI

10.1101/713503