Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design

no code implementations • 5 Oct 2021 • Jie Li, Oufan Zhang, Yingze Wang, Kunyang Sun, Xingyi Guan, Dorian Bagni, Mojtaba Haghighatlari, Fiona L. Kearns, Conor Parks, Rommie E. Amaro, Teresa Head-Gordon

The viability of a new drug molecule is a time and resource intensive task that makes computer-aided assessments a vital approach to rapid drug discovery.

Drug Discovery Molecular Docking +1

Configurational Entropy of Folded Proteins and its Importance for Intrinsically Disordered Proteins

no code implementations • 13 Jul 2020 • Meili Liu, Akshaya K. Das, James Lincoff, Sukanya Sasmal, Sara Y. Cheng, Robert Vernon, Julie Forman-Kay, Teresa Head-Gordon

Many pairwise additive force fields are in active use for intrinsically disordered proteins (IDPs) and regions (IDRs), some of which modify energetic terms to improve description of IDPs/IDRs, but are largely in disagreement with solution experiments for the disordered states.