Water is a critically important, but often overlooked, component of molecular recognition in proteins. An ability to analyze water accurately has many benefits in the understanding and prediction of drug-protein interactions.
Water is small, polar, and densely hydrogen bonded in condensed phases. These properties make it a revealing probe of electrostatics in macromolecular crystal structures. Computational modeling enables simulation of the behaviour of water, helping to understand and exploit its interactions. This webinar will discuss tactics for analysis of waters in protein structures as a means of identifying potential loci for drug design. We will demonstrate visualization of electrostatics as well as water analysis methods such as 3D-RISM and GIST that analyze the solvation structure and thermodynamics of molecular systems with an ultimate goal to guide ligand design. The tactics will be illustrated with examples from the scientific literature and summarized as a check list for water analysis.
The methods described represent a cost effective and powerful means to assist drug discovery.
