Exploit water interactions in your ligand design: Using GIST to analyze water stability in the binding pocket
Date and duration
We are hosting this webinar over alternative sessions:
- November 16th • 9am GMT
- November 17th • 12pm EST / 9am PST / 5pm GMT
Duration: 45 minutes
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, Flare™. 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.
About the presenter
Dr Hannes Loeffler received his PhD in theoretical chemistry from the University of Innsbruck, Austria. After holding postdoctoral positions at the University of Nagoya and the University of Tokyo in Japan, he joined STFC. Using his experience in molecular simulation, Free Energy Perturbation (FEP) and workflow design, he went on to work for Eli Lilly at Erl Wood. Now, as a Senior Computational Chemistry Developer at Cresset, Hannes works in close collaboration with customers to provide solutions for a range of applications, including virtual screening and FEP.