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

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.