Exploit water interactions in your ligand design

Nov 17, 2021

Online

Posted by Cresset

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Add to Calendar + 2021-11-17 12:00 2021-11-17 12:45 America/New_York Exploit water interactions in your ligand design

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, 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.

Online

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, 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.

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