Abstract | About the presenter | Registration
Date
Date: Tuesday 19th November 2024
Time: 3pm GMT / 4pm CET / 10am ET / 7am PT
Duration: 45 minutes
Format: Webinar
Abstract
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.
About the presenter
Colin Edge studied Chemistry at the University of St Andrews. In his final year project (1982-83) he was introduced to quantum mechanics calculations by his future supervisor, Colin Thomson. He did a PhD on theoretical studies of enzyme inhibitors applied to cancer research. (He has since worked out that the 3 years of computer calculations would now take less than an hour to run, as computers have become a million times faster.) Colin immediately started work as a computational chemist with Beecham Pharmaceuticals in 1986 and spent his whole industrial career with Beecham, SmithKline Beecham and GlaxoSmithKline. He retired from Big Pharma in 2021 and is now a consultant chemist. He has experience of applying computational methods to all phases of drug discovery and development from initial target validation through to manufacture support.
Request Recording and Check Sheet
To watch this webinar, please request the recording, and we’ll be in touch to provide you will access to the recording along with the Water in a PDB structure check sheet for analysis.
Contact
If you have any questions, please email events@cresset-group.com.