Nucleotide asymmetry and flexible linker dynamics orchestrate drug efflux cycle of P-glycoprotein; a computational study
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This dataset contains coordinate files and input parameters to run and analyse molecular dynamics simulations of membrane bound P-glycoprotein. The associated study is described in: input_MD_{system}.zip - containes input data for all of the described MD simulations CAVER.zip - contains output data from CAVER analysis described in the manuscript output_MD_{system}.zip - contains .pdb files of all last frame coordinates of MD simulations described in the manuscript
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Zenodo创建时间：
2025-05-13
