All atomistic MD of mannose binding interface in DC-SIGN and MRC1

This is a set of all atomistic MD simulations made with gromacs (2023.2). It includes simulations of the Carbohydrate Recognition Domain (CRD) of sugar receptor protein DC-SIGN solvated in water without ligand, with mannose as ligand and with a variation of mannose based ligands. It also includes the same set of simulations with MRC1 as receptor. Simulations were done in TIP3P water at 295.15 K with the charmm36 forcefield. Each ligand-receptor combination was simulated in three separate replica for 500 ns per replica. The three replicas were concatenated to one full simulation of 1500 ns (15003 frames), the water was removed.