Implicit solvation is a mean force approach to model solvent forces acting on a solute molecule. It is frequently used in molecular simulations to reduce the computational cost of solvent treatment. I
We have uploaded the stripped MD trajetories aligned to the first frame based on Cα atoms of the receptor backbone for μOR,NOPR,κOR and δOR, bound with Cebranopadol, along with the .inpcrd and .prmtop
Using the recently published computational model of the CXCR4-CXCL12 complex(Ngo et al., 2020), we investigate binding mechanisms of the super and partial peptide agonists (ASLW and RSVM) in the CXCR4
2XWT, Crystal structure of TSH receptor in complex with human mAb autoantibody K1-70 (311K, 38°C, 400 ns): random seed #2. Contains PDBs obtained every 50 ns and free binding energy calculations.
