“Introducing Mnova Structure Elucidation for de novo structure determination using 1D and 2D NMR”
Our second webinar in November will be given by our colleague Dr. Chen Peng (Mestrelab Research) and will introduce the new Mnova Structure Elucidation plugin.
This webinar will focus on our product of the month in November. We have recently released Mnova Structure Elucidation within Mnova 12, so if your work involves structure elucidation by NMR please take advantage of our Promo and get a quote before the end of month. Registration for this webinar is now open.
Computer-assisted structure elucidation from spectroscopic evidences has been one of the pioneering endeavors in field of artificial intelligence (AI) since 1960s.
After decades of efforts, it’s been understood that such a program can be of practical use only if it is a set of powerful algorithms properly wrapped in an easy-to-use graphic interface that allows the users to move back and forth (by trial and error) conveniently from spectral processing, peak picking and integration, bond-restraints generation and evaluation, and structure generation and ranking in a well-guided, highly-interactive workflow. Mnova Structure Elucidation released in Mnova version 12 is the result of our ongoing efforts and collaboration with COCON. The seminar will show a few examples to prove our points.
References for the talk:
A. B. Gray, ‘Computer-Assisted Structure Elucidation’ Wiley, New York (1986).
T. Lindel, J. Junker, M. Köck ‘Cocon: From NMR Correlation Data to Molecular Constitutions’ Molecular modeling annual, August 1997.
ABOUT THE SPEAKER
Dr. Chen Peng is the Vice President of Business Development for North America and Asia since he joined Mestrelab Research S.L. in May 2008. He got his B.Sc. in Organometallic Chemistry from Wuhan University, China. He obtained his PhD from the Shanghai Institute of Organic Chemistry with a dissertation work on computer-assisted structure elucidation for organic compounds and natural products using 1D and 2D NMR data. Between he did post-doctoral research work on selective excitation NMR spectroscopy in Prof Geoffrey Bodenhausen’s group in the National High Magnetic Field Laboratory (Tallahassee, FL).
He had worked as the main developer of NMR-SAMS, the first commercial software product for structure elucidation, in Spectrum Research, based on his PhD work. He also worked as a senior software product developer for Felix in Molecular Simulation Inc (Accelrys). He worked as a senior software developer and product manager for NMR related tools in the KnowItAll software package of Wiley.
Since his tenure in Mestrelab, Chen enjoys traveling between states/countries to present Mnova to universities and companies onsite or at tradeshows. He also brings back feedback and custom development projects to the Development Group. Occasionally he jumps on writing Mnova scripts for customers with special needs, and actually a few of those scripts were further developed to Mnova plugins such as qNMR and Screen.
Selected publications of the author:
- “Computer-Assisted Structure Elucidation: Application of CISOC-SES to the Resonance Assignment
and Structure Elucidation of Betulinic Acid,”
Chen Peng, Geoffrey Bodenhausen, Shengxiang Qiu, Harry H. S. Fong, Norman R. Farnsworth, Shengang Yuan, and Chongzhi Zheng. Magnetic Resonance in Chemistry, 1998: 36, 267.
- “Automated Evaluation of Chemical Shift Perturbation Spectra: New Approaches to Quantitative Analysis of Receptor-Ligand Interaction NMR Spectra,”
Chen Peng, Steve Unger, Fabian Filipp, Michael Sattler, Sandor Szalma, Biomol. NMR, 2004, 29, 491-504.
- “Fast and Efficient Fragment-Based Lead Generation by Fully Automated Processing and Analysis of Ligand-Observed NMR Binding Data”,
Chen Peng, Alexandra Frommlet, Manuel Perez, Carlos Cobas, Anke Blechschmidt, Santiago Dominguez, and Andreas Lingel Med. Chem., 2016, 59 (7), 3303–3310