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Up Directory CCL 19.10.01 [CCG Webinar] Free energy calculations using Thermodynamic Integration (TI) in AMBER18 | Oct. 1 & 3
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Tue Sep 24 13:30:28 2019
Subject: 19.10.01 [CCG Webinar] Free energy calculations using Thermodynamic Integration (TI) in AMBER18 | Oct. 1 & 3
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
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- Speaker: Maximilian Ebert, Applications Scientist, Chemical Computing Group
- Moderator: Alain Ajamian, Director of Business Development, Chemical Computing Group
- Register at: https://bit.ly/2lnmkbu
 
Thursday, October 3
2:00 pm EDT | Free Energy Calculations with Thermodynamic Integration in MOE using AMBER
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- Speaker: David Thompson, Senior Applications Scientist, Chemical Computing Group
- Moderator: Alain Ajamian, Director of Business Development, Chemical Computing Group
- Register at: https://bit.ly/2lps9VR
 
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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: http://www.chemcomp.com/software
 
Try MOE: Request a trial version of MOE at http://www.chemcomp.com/Product-Trial_Request.htm
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