MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics. - Alexander C. Brueckner; Benjamin Shields; Palani Kirubakaran; Alexander Suponya; Manoranjan Panda; Shana L. Posy; Stephen R. Johnson; Sirish Kaushik Lakkaraju (J. Comput. Aided Mol. Des., 2024)