Gaussian-accelerated Molecular Dynamics simulations of CCR8-CCL1-Gprotein complex in a POPC lipid bilayer
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https://zenodo.org/record/10038936
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资源简介:
Gaussian-accelerated Molecular Dynamics simulations of the CCR8-CCL1-Gprotein complex in a POPC lipid bilayer. Simulation system was prepared with OpenMM v7.7 and simulations were performed using the GaMD-OpenMM package (https://github.com/MiaoLab20/gamd-openmm) with a modification to include the MDTraj h5 file formate reporter as the output file format. These simulations were then converted to pdb topologies and dcd trajectories using MDTraj.
Files include:
CCL1_CCR8_noSer23_oriented_repaired1_system.pdb : system topology
CCL1_CCR8_config.xml : config for running GaMD-OpenMM
CCL1_CCR8_N_1ns_imaged_structure.pdb : initial topology/structure
CCL1_CCR8_N_1ns_imaged_trajectory.dcd : trajectory file
Simulations can be loaded in python using MDTraj:
import mdtraj
trj = mdtraj.load(, top=)
创建时间:
2023-12-05



