Participation in the 9th Molecular Quantum Mechanics Conference

Participation in the 9th Molecular Quantum Mechanics Conference

Grant:
Lecturers' Professional Development Fund (LPDF)
Academic Year:
2018 - 2019 (June 1, 2018 through May 31, 2019)
Funding Requested:
$2,000.00
Project Dates:
-
Applicant(s):
wymoret
Overview of the Project:
This proposal seeks funding in the amount of $2,000 from the LLPDF to support my research and teaching efforts in computational (bio)chemistry. Specifically, the funding would support attendance at the 9th Molecular Quantum Mechanics Conference to take place June 30th-July 5th, 2019 in Heidelberg, Germany. The conference will be on general subjects in theoretical chemistry but with an emphasis on wave function theory. All together almost 70 oral presentations, including four historic lectures, will be delivered and two poster sessions will be held.

https://www.mqm2019.org/

Continued in project objectives
Final Report Fields
Project Objectives:

project overview:

The conference will enable me to present recent results on a novel enzyme mechanism that provides a more compelling explanation of the experimental data and also stems from very high-level quantum mechanical calculations. The mechanism was long thought to follow a particular reaction pathway and our results are likely to be published in a high-profile journal. Interactions with highly distinguished and senior researchers in this field will be invaluable to my future investigations of enzyme mechanisms and mineral surfaces with quantum mechanical methods. In addition, participation in the conference facilitates the generation of new topics and concepts that can be covered in the classroom.  Currently, I have been able to relate these developments to molecular orbital calculations that students can perform with paper and pencil (instead of a supercomputer) to obtain interesting qualitative results that help explain the underlying quantum mechanical properties of molecules. In addition, I have been integrated concepts such as quantum mechanical tunneling to enzyme reactions into this course where before it was omitted. Finally, students respond quite favorably in this course of advanced biophysics students when the instructor is able to disseminate the latest research results and developments in theoretical (bio)chemistry. 

project objective:

The objective of this project was to i) present my research on a novel enzyme mechanism at a specialized conference on quantum chemistry ii) be exposed to the latest developments in the field of quantum chemistry iii) learn how these latest advances could be applied to advancing my own research and iv) brainstorm ideas from the conference that could be disseminated to students in my Biophysics course that covers aspects of quantum chemistry.

Project Achievements:

The objectives of the project were all met. The major achievements were i) establishing that the enzyme mechanism that we have studying will have a significant impact on a very large number of enzyme investigations ii) learning how to employ highly advanced quantum chemistry methods to the study of these challenging investigations and iii) leading to a broader application of "simple" quantum chemistry methods that students of the Biophysics course can learn and apply to biological problems.

Continuation:
The research will continue as will the applications to the classroom. Otherwise, no.
Dissemination:
The research results have been disseminated through the conference and a publication. I will also submit a manuscript that will be part of a special issue to Molecular Physics from researchers that attended the conference.
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