Deep Mutagenesis of a Transporter for Uptake of a Non-Native Substrate Identifies Conformationally Dynamic Regions
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https://zenodo.org/record/4695031
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资源简介：
Molecular dynamics simulations of the APP+ import mechanism of the human serotonin transporter. Manuscript in review.
SeTWT-APP.pdb - sample structure file of SERT embedded in POPC lipid bilayer, solvated with NaCl and TIP3P water molecules.
SeTWT-APP-stripped.pdb - stripped (no lipids or water) topology file for SERT APP+ trajectories.
MSM_600microstates_100samples.zip contains trajectory files of 100 structures of each microstates (600 total) from the Markov state model in xtc format.
SeTWT-APP-600microstates-1sample.dcd - coordinates of 1 sampled structure from each microstate. May be viewed in visualization software such as VMD or PyMOL.
创建时间：
2021-10-22
