The University of North Texas is the home of the Center for Advanced Scientific Computing and Modeling (CASCaM), whose central mission involves research, education, training and outreach in all facets of advanced scientific computing and modeling. The CASCaM facility, supported by the United States Department of Education, the United States Department of Energy, and the United States Air Force Research Laboratory, affords excellent opportunities for collaboration with UNT computational chemists for students and faculty mentors in Texas and the surrounding states. You can download the official brochure here (PDF format). A longer presentation of the CASCaM research, resources, and faculty can be downloaded here (PDF format).
Search underway for two new positions in CASCaM
- Open level position in Computational Chemistry (PDF format).
- Senior level position in Multiscale Modeling (PDF format).
"Three-dimensional structure determination from a single view" by Dr. Du
Dr. Jincheng Du pu
"Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins"
by Drs. Drummond, Wilson, and Cundari
Dr. Michael Drummond, along with Drs. Angela Wilson and Thomas Cundari, published a new article on December 30, 2009 titled: Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins". This publication is featured in the ACS News Service Weekly PressPac: February 03, 2010, which states: "Carbon dioxide from industrial smokestacks could be captured with eco-friendly proteins developed with a technique long used to discover new medicines."
A quote from the abstract:
"Successful sequestration of emitted carbon dioxide is a crucial ingredient in addressing rising atmospheric CO2 concentrations, but current CO2 capture technologies are often corrosive and can generate hazardous waste. Inspiration for more environmentally friendly sequestration is sought in Nature by searching for common patterns by which proteins bind CO2. Specifically, three-dimensional functional group patterns responsible for binding CO2 are extracted from the few protein-CO2 complexes that have been characterized by X-ray Crystallography."
You can find the article here.
View the ACS write up here.
Dr. Wilson on Editorial Board of JPC
Dr. Angela Wilson has been named to the Editorial Advisory Board of the Journal of Physical Chemistry (JPC). JPC is the top journal within the subdiscipline of phsyical chemistry, which includes computational chemistry. Her term will begin in January 2010.
CASCaM Faculty Available for Seminars
The CASCaM Faculty are available to give seminars on topics related to their field. You can find a list here of interesting faculty topics or contact the professor directly.
List of Professors and Seminar Topics
CASCaM and MMRC Researchers to Work With Energy Frontier Research Center
CASCaM and MMRC researchers, Profs. Tom Cundari, Jincheng Du and Srinivasan Srivilliputhur, will participate in one of the 46 funded Energy Frontier Research Centers (EFRCs). The project is lead by long-time Cundari Group collaborator, Prof. T. Brent Gunnoe (Chemistry, U. Va.). UNT team will work with leading researchers from Virginia, Yale, Princeton, CalTech, UNC-Chapel Hill, and several others to identify novel catalysts for meeting the U.S.'s energy needs. The UNT team along with groups at U. of Maryland and CalTech will provide the lead in modeling and simulation research within this EFRC, entitled "Center for Catalytic Hydrocarbon Functionalization."