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CCL 23.04.06 Cresset Webinar: Using molecular dynamics to produce an ensemble of protein conformations for more biologically relevant docking experiments |
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From: chemistry-request at ccl.net To: chemistry-request at ccl.net Date: Wed Feb 22 06:29:18 2023 Subject: 23.04.06 Cresset Webinar: Using molecular dynamics to produce an ensemble of protein conformations for more biologically relevant docking experiments 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: https://www.cresset-group.com/about/events/using-molecular-dynamics/ 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: https://www.cresset-group.com/about/events/using-molecular-dynamics/NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!! All @ signs were changed to \a/ to fight spam. Before you send e-mail, you need to change \a/ to @ For example: change joe\a/big123comp.com to joe@big123comp.com Please let colleagues know about conference listingts at Computational Chemistry List Conference Page at http://www.ccl.net/chemistry/a/conferences/. Please help: If you find this conference list useful but you noticed some conference missing, please consider including it here by using the Conference Submission Page. It is free but your support is welcome. You will help others!!! |
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