Water play essential roles in biomolecular recognition and function.  In this talk, I will first use several examples to illustrate the importance and challenges of modeling water molecules in elucidating structure-function relationship of enzymes with simulations.  Then I will describe our most recent progresses in developing robust protein-ligand scoring functions by explicitly accounting for bridging water molecules  with machine learning.<br/> <br/>

Importance of modeling water in enzyme function elucidation and protein-ligand scoring function development

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.