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Archive of beta1-adrenergic receptor MD simulation trajectories


This project is a collection of molecular dynamics trajectories modeling the turkey B1AR crystal structure (PDBID: 2VT4 and 2Y02) in an explicit membrane and solvent model (using Maestro and Desmond by Schrodinger). The protein was modeled with and without thermostabilizing point mutations (from crystalization) reversed, and in several ligand conditions: without a ligand, with antagonist cyanopindolol, and agonists carmoterol and isoprenaline. Computational biologists interested in GPCRs can study the small movements of amino acid side chains that lead to activation in these trajectories.

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Trajectory data files for all-atom, explicit solvent and explicit membrane simulations of turkey B1AR (PDBIDs: 2VT4 and 2Y02) are provided with all Desmond output files, including .cms structure files, configuration files, simulation run logs, and trajectory frames (individual frames). Trajectories were run for 20 ns each.

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