Interaction of P-glycoprotein with anti-tumor drugs: the site, gate and pathway

Equilibrated Atomic Models of Outward-Facing P-glycoprotein and Effect of ATP Binding on Structural Dynamics

(2015) Lurong Pan et al.   Scientific Reports

The central cavity of ABCB1 undergoes alternating access during ATP hydrolysis

(2014) Jessica H. van Wonderen et al.   FEBS Journal

Intermediate states in the binding process of folic acid to folate receptor α: insights by molecular dynamics and metadynamics

(2014) Stefano Della-Longa et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular Docking Simulations Provide Insights in the Substrate Binding Sites and Possible Substrates of the ABCC6 Transporter

(2014) Mohammad Jakir Hosen et al.   PLoS One

Structures of ABCB10, a human ATP-binding cassette transporter in apo- and nucleotide-bound states

(2013) C. A. Shintre et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Refined structures of mouse P-glycoprotein

(2013) Jingzhi Li et al.   PROTEIN SCIENCE

Drug promiscuity of P-glycoprotein and its mechanism of interaction with paclitaxel and doxorubicin

(2013) Junqiao Zhang et al.   Soft Matter

Catalytic Transitions in the Human MDR1 P-Glycoprotein Drug Binding Sites

(2012) John G. Wise   BIOCHEMISTRY

Molecular simulations suggest how a branched antimicrobial peptide perturbs a bacterial membrane and enhances permeability

(2012) Jianguo Li et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Dynamics and structural changes induced by ATP and/or substrate binding in the inward-facing conformation state of P-glycoprotein

(2012) Yurika Watanabe et al.   CHEMICAL PHYSICS LETTERS

The flexibility of P-glycoprotein for its poly-specific drug binding from molecular dynamics simulations

(2012) Ming Liu et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Exploring Inhibitor Release Pathways in Histone Deacetylases Using Random Acceleration Molecular Dynamics Simulations

(2012) Subha Kalyaanamoorthy et al.   Journal of Chemical Information and Modeling

Insights on P-Glycoprotein’s Efflux Mechanism Obtained by Molecular Dynamics Simulations

(2012) Ricardo J. Ferreira et al.   Journal of Chemical Theory and Computation

Crystal structure of the multidrug transporter P-glycoprotein from Caenorhabditis elegans

(2012) Mi Sun Jin et al.   NATURE

Multidrug resistance protein P-glycoprotein does not recognize nanoparticle C60: experiment and modeling

(2012) Xue Xu et al.   Soft Matter

Predicting Binding to P-Glycoprotein by Flexible Receptor Docking

(2011) Elena Dolghih et al.   PLoS Computational Biology

Equilibrium conformational dynamics in an RNA tetraloop from massively parallel molecular dynamics

(2010) A. J. DePaul et al.   NUCLEIC ACIDS RESEARCH

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Redesigning dehalogenase access tunnels as a strategy for degrading an anthropogenic substrate

(2009) Martina Pavlova et al.   Nature Chemical Biology

Molecular Dynamics Simulation of Ligand Dissociation from Liver Fatty Acid Binding Protein

(2009) Dong Long et al.   PLoS One

Nucleotide-dependent conformational states of actin

(2009) J. Pfaendtner et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure of P-Glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding

(2009) S. G. Aller et al.   SCIENCE

Understanding polyspecificity of multidrug ABC transporters: closing in on the gaps in ABCB1

(2009) Daniel A.P. Gutmann et al.   TRENDS IN BIOCHEMICAL SCIENCES