From: chemistry-request at ccl.net <br />
To: chemistry-request at ccl.net<br />
Date: Tue Sep 24 13:30:28 2019<br />
Subject: 19.10.01 <span class="fancysmall">[CCG Webinar] Free energy calculations using Thermodynamic Integration (TI) in AMBER18 | Oct. 1 &amp; 3</span><br />

<pre>Join us for a free live webinar: Free Energy Calculations with Thermodynamic Integration in MOE using AMBER
 
In the recently released MOE 2019 a streamlined interface was added to set up free alchemical energy calculations dynamics simulations based on the Thermodynamic Integration (TI) method in AMBER 18. The workflow includes structure preparation, ligand parameterization, simulation planning and analysis. Free energy calculations are known to be extremely sensitive and have a high failure rate. In this webinar, we present an optimal simulation planning methodology that minimizes the expected error for a given system based on the available simulation resources (number of GPUs, nodes, etc.). 

Tuesday, October 1
10:00 am EDT | Free Energy Calculations with Thermodynamic Integration in MOE using AMBER
----------------------------------------------------------------------------------
- Speaker: Maximilian Ebert, Applications Scientist, Chemical Computing Group
- Moderator: Alain Ajamian, Director of Business Development, Chemical Computing Group
- Register at: <a href="https://bit.ly/2lnmkbu" target="_blank">https://bit.ly/2lnmkbu</a>
 
Thursday, October 3
2:00 pm EDT | Free Energy Calculations with Thermodynamic Integration in MOE using AMBER
----------------------------------------------------------------------------------
- Speaker: David Thompson, Senior Applications Scientist, Chemical Computing Group
- Moderator: Alain Ajamian, Director of Business Development, Chemical Computing Group
- Register at: <a href="https://bit.ly/2lps9VR" target="_blank">https://bit.ly/2lps9VR</a>
 
==================================================
About MOE: MOE is a leading drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in a single package. MOE scientific applications are used by medicinal chemists, biologists, crystallographers and computational chemists in pharmaceutical, biotechnology and academic research. For a more detailed software overview, please visit: <a href="http://www.chemcomp.com/software" target="_blank">http://www.chemcomp.com/software</a>
 
Try MOE: Request a trial version of MOE at <a href="http://www.chemcomp.com/Product-Trial_Request.htm" target="_blank">http://www.chemcomp.com/Product-Trial_Request.htm</a>
==================================================</pre>
<b>NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!</b><br />
All @ signs were changed to , to fight spam. Before you send e-mail, you
need to change , to @<br />
For example: change joe,big123comp.com to joe@big123comp.com<br />
<em>Please let colleagues know about conference listingts at
Computational Chemistry List Conference Page at</em>
<a href="http://www.ccl.net/chemistry/a/conferences/"
class="link">http://www.ccl.net/chemistry/a/conferences/</a>.