In-silico Workflows for Metabolite Structure Elucidation

Event time: 
April 5, 2023 - 4:00pm to 5:30pm
Event description: 

Join Yale Chemistry for an Organic Chemistry Seminar with Kenneth M. Merz, Joseph Zichis Endowed Chair in Chemistry, Michigan State University.
A major challenge for Metabolomicsis obtaining a comprehensive and unambiguous identification of detected metabolites.Ion mobility coupled to mass spectrometry (IM-MS) and NMR spectroscopy aresophisticated, powerful and generally applicable toolsthat can be used to deduce the identity ofnewly isolated biogenic molecules.However, the interpretation of IM-MS data is still a challenge and depends on accurate theoretical estimates of the molecular ion collision cross section (CCS) against a buffer gas in a low pressure drift chamber. Moreover, accurate structure prediction using NMR techniques and IM-MS depends on theconformational space of a particular compound. It is intrinsically challengingto calculate NMR chemical shifts and CCS values using ab initiotechniques when the conformational space of a metabolite is extensive. The complete protocol is designed in such a manner that makes the computation of NMR chemical shifts or CCS values tractable for a large number of conformationally flexible metabolites.
Kenneth M. Merz, Jr. is currently a University Distinguished Professor, the Joseph Zichis Chair in Chemistryand a Professor of Biochemistry and Molecular Biology at Michigan State University. He was the Director of MSU’s Institute for Cyber Enabled Research (iCER) from 2013-2019.Since the start of 2014, he has been the Editor-in-Chief of the Journal of Chemical Information and Modeling, which is part of the American Chemical Society suite of chemistry journals. His research interest lies in the development of theoretical and computational tools and their application to biological problems including structure and ligand based drug design, mechanistic enzymology and methodological verification and validation (i.e.,error analysis). In his research he makes extensive use of quantum and molecular mechanical potentialfunctions coupled with a variety of numerical methods including molecular dynamics and Monte Carlo approaches. He also makes extensive use of structure-based drug design tools (e.g., machine learning/AI) along with chemi and bioinformatics resources in his research program. Through-out his career he has been involved in software development (e.g., parallel computing, GPU programming, etc.) aimed at takingadvantage of high-performance computing (HPC) resources to solve chemical and biological problems. As a result of his research efforts,he has published over 300papers and given over 300lectures worldwide describing his research.
Date: April 5, 2023
Time: 4pm
Location: SCL 160
This seminar is generously sponsored by the Mrs. Hepsa Ely Silliman Memorial Fund