|CCL 21.11.16 Cresset Webinar, November 16th or 17th: Exploit water interactions in your ligand design|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Thu Oct 28 04:25:28 2021
Subject: 21.11.16 Cresset Webinar, November 16th or 17th: Exploit water interactions in your ligand design
We are hosting this 45-minute webinar over alternative sessions, so please register for the time most convenient to you: November 16th, 9am GMT November 17th, 12pm EST / 9am PST / 5pm GMT Find out more and register for free at: https://www.cresset-group.com/about/events/GIST-analysis/ Abstract: Water molecules do not only participate as mere solvents in biochemical processes, but have very important roles beyond that. The presence of water can, for example, strongly influence quantitative outcomes of binding events in computational chemistry applications. It is therefore crucial to understand the details of water interactions and to properly model those interactions. Grid Inhomogeneous Solvent Theory (GIST) water analysis, which is based on molecular dynamics simulations, has recently been implemented into our comprehensive molecule design platform, Flareâ¢. In this webinar, you will discover how GIST provides insights into the detailed energetics of water binding, in particular the free energy contribution of hydration sites. You will learn how GIST works, the outcomes that you receive and how to interpret the results. Presented by: Dr Hannes Loeffler, Senior Computational Chemistry DeveloperNOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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