BiophysicsJournal of Chemical Information and ModelingPeer-reviewed
Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters for Glycosaminoglycans via Ab Initio Molecular Dynamics Simulations
Miguel Riopedre-Fernández, Vojtěch Košťál, Tomas Martinek…·Denys Biriukov
This study evaluates force fields for sulfated glycosaminoglycans using ab initio MD simulations, finding that charge-scaled models better capture Ca2+ binding than others.