“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 Vice President of Business Development for US and China since he joined MESTRELAB RESEARCH in May 2008. He was born in China in 1967, and got his B.Sc. in Organometallic Chemistry from Wuhan University in 1987.
He obtained his PhD from the Shanghai Institute of Organic Chemistry with a thesis work on computer-assisted structure elucidation for organic compounds and natural products using 1D and 2D NMR data.
Between 2004 to 2006, he did post-doctoral research work in Prof Geoffrey Bodenhausen’s group in the National High Magnetic Field Laboratory in 1994-1996.
Between 1996 to 1998, he worked as the main developer of NMR-SAMS, the first commercial software product for structure elucidation, in Spectrum Research. From 1998 to 2005, he worked as a senior software product developer for Felix in Molecular Simulation Inc (Accelrys).
From 2005 to 2008, he worked as a senior software developer and product manager for NMR related tools in the KnowItAll software package of Bio-Rad Informatics. Since his tenure in Mestrelab, Chen enjoys traveling between states and countries to present Mnova to universities and companies onsite or at tradeshows. He also brings back custom requirements and development projects to the Development Team. Occasionally he jumps on writing Mnova scripts for customers with special needs, and a few of those scripts were further developed to Mnova plugins such as Mnova 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