https://salotz.info/enContents © 2022 <a href="mailto:samuel.lotz@salotz.info">Samuel D. Lotz</a> Sun, 27 Nov 2022 22:56:09 GMTNikola (getnikola.com)http://blogs.law.harvard.edu/tech/rsshttps://salotz.info/posts/sitx_wepy_talk/Samuel D. Lotz<p> I was lucky enough to be able to present my work this week at Silicon Therapeutics, thanks for having me! </p> <p> I've made the slides available in this repository on gitlab <a href="https://gitlab.com/salotz/presentation.sitx_interview_2020-12/-/raw/master/presentation.pdf">at this location as a PDF</a>. </p> <p> Presentation roughly covers these topics: </p> <ul class="org-ul"> <li>Kinetics oriented drug design</li> <li>Description of the Weighted Ensemble (WE) class of enhanced sampling algorithms</li> <li>Motivation and design of the <a href="https://github.com/ADicksonLab/wepy">wepy</a> framework for performing and analyzing WE simulations as well as prototyping new methods.</li> <li>Results for my PhD research into ligand unbinding transition state structure for clinically relevant target soluble epoxide hydrolase.</li> </ul> <div id="outline-container-org129cd8d" class="outline-2"> <h2 id="org129cd8d">Comments</h2> <div class="outline-text-2" id="text-org129cd8d"> <p> Comments are implemented as a mailing list hosted on sourcehut: <a href="https://lists.sr.ht/~salotz/salotz.info_comments-section">https://lists.sr.ht/~salotz/salotz.info_comments-section</a> </p> <p> Comments are for the whole website so start your subject line with: <code>[sitx_wepy_talk]</code> for this post. </p> </div> </div>enhanced-samplingmolecular-dynamicspresentationresearchtalkweighted-ensemblewepyhttps://salotz.info/posts/sitx_wepy_talk/Wed, 09 Dec 2020 18:17:06 GMT