Cyclosporin A 37μs

Category: Proteins
Downloaded: 144

 

Total length of simulation:  37 microseconds Simulation software: AMBER18
Time between snapshots:  1 picosecond MD forcefield: GAFF
File formats: AMBER (.prmtop, .nc), PDB
Simulation details: Staring coordinates taken from PDB code 2X7K. Original simulation done in truncated octahedral box of TIP3P water; no ions.
Trajectory donated by: Charlie Laughton 
Citations: Shkurti, A, Styliari, ID, Balasubramanian, V, Bethune, I, Pedebos, C, Jha, S and Laughton CA. (2019) CoCo-MD: A simple and effective method for the enhanced sampling of conformational space. J. Chem. Theor. Comput. 15(4), 2587-2596.