From: chemistry-request at
To: chemistry-request at
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:


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 Developer
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