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Your search keyword '"Dybczak, A."' showing total 8 results
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5. Cellular uptake of rose bengal is mediated by OATP1B1/1B3 transporters

Author

Sztandera, Krzysztof, Gorzkiewicz, Michał, Zizzi, Eric Adriano, Dybczak, Natalia, Poltorak, Łukasz, Deriu, Marco Agostino, and Klajnert-Maculewicz, Barbara

Subjects
Rose Bengal, OATP, Membranes, Transporter, Membrane, Molecular Dynamics, Lipids, Electrochemistry, Biophysics, General Medicine, Physical and Theoretical Chemistry
Abstract

This repositary contains the Molecular Dynamics simulation data for the paper "Cellular uptake of rose bengal is mediated by OATP1B1/1B3 transporters" (doi: 10.1016/j.bioelechem.2023.108449 ). The input data, required to reproduce the results in the paper, is organized in the following folders: MDP/ This folder contains the MD simulation parameters in GROMACS MDP format used for minimization, stepwise equilibration and production MD simulation. Topologies/ This folder contains the molecular topologies for the simulated membrane (as obtained from CHARMM-GUI) and the CGenFF topology for Rose Bengal. SimulationInput/ This folder contains the input coordinates (in both PDB and TPR format) for the production MD simulations (after NVT+NPT equilibration).

Published
2023

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