Free energy Archives • Computer Modeling

Do Drugs Have Access to the P-Glycoprotein Drug-Binding Pocket through Gates?

Access P-Glycoprotein Drug-Binding Pocket through Gates

The P-glycoprotein efflux mechanism is being studied since its identification as a leading protagonist in multidrug resistance. Recently, it was suggested that drugs enter the drug-binding pocket (DBP) through gates located between the transmembrane domains. For both a substrate and… Read more ›

Aug 31, 2015

Daniel J.V.A. dos Santos

ABC transporters, Cancer, Multidrug resistance, P-gp/ABCB1

ABC transporters, Drug-binding pocket, Efflux Mechanism, Free energy, Molecular dynamics, Multidrug resistance, P-Glycoprotein, Potential of mean force

Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration

A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a… Read more ›

Mar 16, 2009

Daniel J.V.A. dos Santos

Interfaces, Methodology

Free energy, Interface, Interfacial Excess, Molecular dynamics, Solid–Liquid, Thermodynamic Integration

Computer Modeling

Daniel J.V.A. dos Santos and coworkers

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Do Drugs Have Access to the P-Glycoprotein Drug-Binding Pocket through Gates?

Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration