UGM Presenter Spotlight: James Stewart

September 6, 2019

 

This year’s UGM technical symposium features lectures from MedeA users in leading chemical, automotive, and engineering industries as well as contributions from key scientists and developers of the software technology such as VASP underlying the MedeA Environment. 
 
Our first UGM Presenter Spotlight is on James J. P. Stewart, DSc, PhD, BSc, C.Chem. 
 
Bio
James J. P. Stewart, DSc, PhD, BSc, C.Chem 

 

Associate professor, University of Strathclyde, Glasgow, Scotland, 1972-1985.  Researcher at the United States Air Force Academy, 1984‑1990.   Adjoint professor at University of Colorado at Colorado Springs, 2013-2016.  CEO of Stewart Computational Chemistry, 1990 - now.

Author of the popular (over 30,000 users) semi-empirical quantum-chemistry program MOPAC, which is used for modeling chemical systems, including crystals, enzymes, and other biomolecules. Interested in atomic physics, cosmology, biochemistry, and quantum theory as it applies to chemistry. Author of over 160 papers. Citations: Theory of AM1: 16,063, Application of PM3: 10,647, Description of MOPAC: 3,330, speeding: 1 ($20 fine)

Abstract
A Worked Example of how Computational Chemistry can Help in Solving an Important and Difficult Problem 

Enzymes catalyze chemical reactions, and some of these reactions can be extremely subtle.  For example, the MTH1 enzyme, a pyrophosphohydrolase, can selectively degrade an oxidized nucleotide while leaving the corresponding un-oxidized nucleotide alone.  How is this truly amazing feat performed?

This talk will open with an outline of the evolutionary significance of MTH1 and current speculations on the mechanism of selection, which rely on the use of X-ray crystallographic results and on extensive biochemical research.  Recent developments in semiempirical methods will then be described and will lead on to the main focus of this talk, which will be the presentation of evidence that the results of using these methods are now sufficiently accurate for them to be used in generating a trustworthy description of the nucleotide - enzyme interaction and that will, in turn, provide an insight into the origin of the selectivity.

A goal regarding the future use of computational chemistry methods for studying enzymes will be presented.

The full list of the internationally renowned speakers at the User Group Meeting include: 

 

Antoine Claisse (Westinghouse, Sweden)

Arthur France-Lanord (Post Doc, MIT) 

Georg Kresse (University of Vienna, Austria)

James (Jimmy) P. Stewart (University of Strathclyde, Scotland)

Krzysztof Parlinski (University of Cracow, Poland)

Marianna Yiannourakou (Materials Design)

Moritz to Baben (GTT, Germany)

Richard Catlow (Royal Society, U.K.)

Richard Smith (Naval Nuclear Laboratory, USA)

Ryan Thomas (Honeywell, USA)

Stéphane Brice Olou’ou Guifo (Volkswagen, Germany)

Véronique Lachet (IFP-EN, France)

Wes Everhart (Honeywell, USA)

 

General Agenda: 

 

 

Tuesday 15 October:
Hands-on MedeA Training
Welcome Cocktail Reception
Poster Session

Wednesday 16 October:
Scientific Program
Customer Banquet 

Thursday 17 October:
Scientific Program
Technical Discussion

Technical Presentations:

 

 

Presentations cover a broad range of research and modeling areas that will educate and inspire. It is this type of research which fuels the development of our software and enriches its scientific foundation. 

 Attend Hands-on Training:

 

 

 Tuesday October 15 will be dedicated to Hands-on MedeA training.

 

A Windows laptop will be provided for each participant for the training, and all participants receive a training booklet. Materials Design scientists will be in the classroom to answer any questions on training materials and your modeling scenarios. This training session provides an exclusive opportunity to learn about theMedeA Environment software and to meet and interact with application and research scientists and software developers.  Lunch, coffee breaks, and refreshments will be provided.

Present Your Research: Poster Session:

 

 

 

 

As part of this year's technical program, Materials Design will hold its first annual UGM poster session. Materials Design invites all its attending customers to present their research in a poster session during a relaxed yet invigorating cocktail social hour on Tuesday, October 15th after the training. Posters will prominently remain on display throughout the UGM. The poster session will be dedicated to recent developments in materials science using MedeA.  If you are interested in presenting a poster at this year's UGM, please contact Dr. Ray Shan at rshan@materialsdesign.com. Please provide a title and a brief abstract for your proposed poster.

 

Network with Peers:

 

 

 

The Materials Design User Group Meeting represents an occasion to meet colleagues and developers, present results, learn about developments in MedeA, and see the latest developments in computational material science and engineering.  

 

 

 

Venue:

 

 

Austria Trend Parkhotel Schönbrunn

Hietzinger Hauptstrasse
10-14
1130 Wien, Austria
+43 (1) 87 804-0 Hotel Number
+43 (1) 87 804-603 Room Reservations​

 

Negotiated Room Rates: 

 

We have secured a special UGM room rate of €140/night (single occupancy) and €159/night (double occupancy) with the Austria Trend Parkhotel Schönbrunn.

 

Conference Registration:

 

 

 

Register now to secure your place at the 2019 Materials Design UGM.   

Registration for the User Group Meeting includes hands-on training, educational sessions, technical presentations and the opportunity for collaborative discussion with Materials Design and its network of collaborators October 15 – 17, 2019.  Engage and network with MedeA users during a welcome cocktail reception, a customer banquet, a poster session, lunches, and coffee breaks, included when you register for the event.  Registration is no cost for all current Materials Design customers.

 

 

 

If you have any questions, please contact ugm2019@materialsdesign.com.

 

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