A5025399692- Enzyme Structure and Function
- Protein Structure and Dynamics
- Mass Spectrometry Techniques and Applications
- SARS-CoV-2 and COVID-19 Research
- RNA and protein synthesis mechanisms
- Viral Infections and Outbreaks Research
- Mosquito-borne diseases and control
University of Illinois Chicago
2022-2025
Abstract SARS-CoV-2 and filovirus enter cells via the cell surface angiotensin-converting enzyme 2 (ACE2) or late-endosome Niemann-Pick C1 (NPC1) as a receptor. Here, we screened 974 natural compounds identified Tubeimosides I, II, III pan-coronavirus entry inhibitors that target NPC1. Using in-silico, biochemical, genomic approaches, provide evidence NPC1 also binds spike (S) protein on receptor-binding domain (RBD), which is blocked by Tubeimosides. Importantly, strongly promotes...
The bottleneck in enhanced sampling lies finding collective variables that effectively accelerate protein conformational changes; true reaction coordinates accurately predict the committor are well-recognized optimal choice. However, identifying them requires unbiased natural reactive trajectories, which, paradoxically, require effective sampling. Using generalized work functional method, we uncover control both changes and energy relaxation, enabling us to compute from relaxation...
The primary goal of protein science is to understand how proteins function, which requires understanding the functional dynamics responsible for transitions between different structures a protein. A central concept exact reaction coordinates that can determine value committor any configuration, provide optimal description dynamics. Despite intensive efforts, identifying (RCs) in complex molecules remains formidable challenge. Using recently developed generalized work functional, we report...