Dataset (II) related to publication: Discrepancy in interactions and conformational dynamics of pregnane X receptor (PXR) bound to an agonist and a novel competitive antagonist
Creators
- 1. Department of Internal Medicine VIII, University Hospital Tuebingen, Otfried-Müller-Strasse 14, Tuebingen DE 72076, Germany.
- 2. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany; School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, Kuopio, Finland
Description
MD simulation data related to the publication Rashidian et al.: Discrepancy in interactions and conformational dynamics of pregnane X receptor (PXR) bound to an agonist and a novel competitive antagonist. https://doi.org/10.1016/j.csbj.2022.06.020
Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files)
dataset I: systems SRL+Co, C-100 and BAY-1797
dataset I: each file contains all branched replicas and the main replica.
dataset1: C_100_Replica1 contains four branched replicas and the main replica. The two of four branched replicas which stem from the middle of the main replica named: b_c_D1_r1_2285 (corresponding name in the SI data is R1_a) and b_c_D1_2285_r1_2 (corresponding name in the SI data is R1_b).
dataset1: C_100_Replica2–5 , each file contains one main replica and the two branches.
dataset I: system SRL+Co ;each file contains one main replica
dataset I: system BAY-1797; each file contains one main replica
dataset II:system SRL ; each file contains one main replica.
Files
SR_Replica3.zip
Files
(15.7 GB)
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md5:f46b1845a27f65d2e2163e7a2a5a8890
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md5:fd42604e007c3d03c93ebe23d99fc983
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