Alexander C. Brueckner, Benjamin Shields, Palani Kirubakaran, Alexander Suponya, Manoranjan Panda, Shana L. Posy, Stephen R. Johnson, Sirish Kaushik Lakkaraju. MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics. Journal of Computer-Aided Molecular Design, 38(1):24, December 2024. [doi]
Abstract is missing.