From: chemistry-request at ccl.net <br />
To: chemistry-request at ccl.net<br />
Date: Wed Feb 22 06:29:18 2023<br />
Subject: 23.04.06 <span class="fancysmall">Cresset Webinar: Using molecular dynamics to produce an ensemble of protein conformations for more biologically relevant docking experiments</span><br />

<pre>Cresset Webinar: Using molecular dynamics to produce an ensemble 
of protein conformations for more biologically relevant docking experiments

Date: Thursday 6th April, 2023
Time: 2pm GMT / 3pm CET / 9am EST
Duration: 45 minutes
Format: Webinar

REGISTER HERE:
<a href="https://www.cresset-group.com/about/events/using-molecular-dynamics/" target="_blank">https://www.cresset-group.com/about/events/using-molecular-dynamics/</a>

Docking is a method that utilizes protein structures to generate ligand 
binding poses and scores the interactions that are made. This method is 
used extensively in drug discovery to screen molecule designs and help 
prioritize them. Docking software typically treats the protein as a rigid 
body, whilst the ligand is conformationally flexible. Occasionally this is 
problematic because the protein structure is not in the biologically 
relevant conformation for a given ligand, which leads to the docking 
results not being relevant. In this case study, we will firstly validate the 
approach of using molecular dynamics (MD) to produce an ensemble of 
protein conformations to be used with ensemble docking in Flare.

Presenters: Dr. Abhi Kayal and Dr. Ryuichiro Hara (Rick) 

REGISTER HERE:
<a href="https://www.cresset-group.com/about/events/using-molecular-dynamics/" target="_blank">https://www.cresset-group.com/about/events/using-molecular-dynamics/</a></pre>
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