Location: Montreal, Quebec Conference Dates: August 5-12 Exhibition Booth: #231 – shared with CCG Two Posters: Poster Number: MS96.P01.B534 Title: Accurate water site determination in…
Abstract: Computation of the solvation free energy for chemical and biological processes has long been of significant interest. The key challenges to effective solvation modeling…
Title: The impact of advanced, QM-based X-ray refinement methods on our understanding of protein:ligand structure and function Presenter: Lance M. Westerhoff, Ph.D. Conference: Chemical Computing…
Abstract: There is a large body of evidence that many protein–ligand cocrystal structures contain poorly refined ligand geometries. These errors result in bound structures that…
