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

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173 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:

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146 Downloads

With ATP:

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140 Downloads

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

Please cite the following papers:

Manuscript was submited.

hPgp:

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12 Downloads