Systems

The final configuration of the systems described below are available for download. Gromacs files for an easy start-up of new simulations are also included. Use freely and please cite the respective papers where the research was published. If you have a question please send a message through the contacts page form.


  • Final configuration of the MD refined murine P-glycoprotein structure.

Please cite the following papers:
Insights on P-Glycoprotein’s Efflux Mechanism Obtained by Molecular Dynamics Simulations

Assessing the Stabilization of P-Glycoprotein’s Nucleotide- Binding Domains by the Linker, Using Molecular Dynamics

144 Downloads

  • Final configuration of the MD refined ABCG2 homology structure.

Please cite the following paper:

Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies
APO:

123 Downloads

 

With ATP:

120 Downloads

  • Final configuration of the MD refined human P-glycoprotein homology structure and most relevant mutation variants

Please cite the following papers:

Manuscript is currently in final stages of preparation.

Structures will be  available soon