These files contain the molecular dynamics (MD) simulation trajectories, initial coordinate files, and simulation input files for the V2R–tolvaptan and V2R–conivaptan systems. For each system, three i
The zip files contain data related to individual molecular dynamics simulations. The contents of each archive are as follows:*archive*.pdb -> Initial Structure*archive*_solv.pdb -> Start Structure (So
Dystrophin is a large protein involved in the rare genetic disease Duchenne muscular dystrophy (DMD). It functions as a mechanical linker between the cytoskeleton and the sarcolemma, and is able to re
Equilibrated POPC lipid bilayer simulation ran with Gromacs 4.5, GAFFlipid force field (http://dx.doi.org/10.1039/C2SM26007G), 30ns, T=303K, 126 POPC molecules, 3948 water molecules. This data is ran
