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Center for Advanced Scientific Computing and Modeling
Department of Chemistry
University of North Texas
1155 Union Circle #305070
Denton, Texas 76203-5017

Phone: (940) 565-4372
Fax: (940) 565-4318



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CASCaM Instituted at UNT   [ Official UNT News Story ]The chemistry building at the University of North Texas.
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).


New Publication: Mutations along a TET2 active site scaffold stall oxidation at 5-hydroxymethylcytosine
Dr. Andrés Cisneros, and others, recently published "Mutations along a TET2 active site scaffold stall oxidation at 5-hydroxymethylcytosine" in the December 2016 issue of Nature Cehmical Biology.

Abstract: Ten-eleven translocation (TET) enzymes catalyze stepwise oxidation of 5-methylcytosine (mC) to yield 5-hydroxymethylcytosine (hmC) and the rarer bases 5-formylcytosine (fC) and 5-carboxylcytosine (caC). Stepwise oxidation obscures how each individual base forms and functions in epigenetic regulation, and prompts the question of whether TET enzymes primarily serve to generate hmC or are adapted to produce fC and caC as well. By mutating a single, conserved active site residue in human TET2, Thr1372, we uncovered enzyme variants that permit oxidation to hmC but largely eliminate fC and caC. Biochemical analyses, combined with molecular dynamics simulations, elucidated an active site scaffold that is required for wild-type (WT) stepwise oxidation and that, when perturbed, explains the mutants' hmC-stalling phenotype. Our results suggest that the TET2 active site is shaped to enable higher-order oxidation and provide the first TET variants that could be used to probe the biological functions of hmC separately from fC and caC.

You can view the publication here.


CASCaM professor awarded grant to continue searching for cancer biomarkers on DNA repair enzymes
Courtesy of the UNT Chemistry website: "The NVIDIA Foundation, an employee-led philanthropic arm of NVIDIA, has awarded UNT Chemistry Faculty Dr. Andrés Cisneros a $200,000 grant. Dr. Cisneros and his UNT research group will use this to further research that could lead to new and more targeted treatments for cancer. This grant is a part of Compute the Cure, an effort that supports projects that use parallel computing technology to yield breakthroughs in cancer treatment and diagnostics."

You can read the entire story here.


TAMS Chemistry student becomes National Finalist for the 2016 Siemens Competition
Prateek Kalakuntla, a TAMS student working with Dr. Mohammad Omary, has been named as one of the National Finalists for the 2016 Siemens Competition. Additionally, Prateek is the only UNT student to make progress to the National competition. His project investigated the use of phosphorescent materials and methods for sensing and removing mercury and other toxic heavy metals from water.

You can read the official UNT news article here.

You can learn more about the Siemens Competition here.


CASCaM professor to be part of a new DOE EFRC
Dr. Jincheng Du, Materials Science and Engineering, "is part of a newly awarded Department of Energy (DOE) Energy Frontier Research Center (EFRC) to study materials degradation. The EFRC Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD) is the first center created in the nation to address the degradation of the diverse group of materials including glass, ceramics and metals. The WastePD team consist of Prof. Gerald Frankel of Ohio State University as director and co-PIs from five universities (Ohio State, Penn State, University of Virginia, Univ. North Texas, RPI, and Louisiana State), two national laboratories (PNNL and CEA, France) and one company. Dr. Du and his group will focus on the investigation of the fundamental mechanisms of glass degradation, especially the long term corrosion behaviors, by using advanced computer simulation techniques to elucidate the glass/water interfacial behaviors and degradation mechanisms of multicomponent nuclear waste glasses and the design of new nuclear waste glass compositions using computational materials approaches. The project will enable sharing the understanding of the degradation mechanisms of different types of materials that will lead to design of new materials to solve the energy and environmental challenges of our era."—Taken from UNT Materials Science & Engineering website.

You can find additional information about the center here.


Research Visit Leads to New Publication
Hengameh Fallah, Chemistry Graduate Student working with Dr. Thomas Cundari, spent a week in July 2016 conducting collaborative research at the University of North Carolina-Chapel Hill. She continued working on the collaborative research when she returned to UNT. This collaborative research has resulted in a research paper which has been accepted to The Journal of Physical Chemistry B.


Chemistry professor to present several invited lectures during Fall 2016 & Spring 2017
Dr. Wes Borden will be giving a seminar at Rutgers University in December 2016. He will also be lecturing at the Symposium at the San Francisco ACS Meeting in April, honoring Professor Bob Moss, who received the 2017 James Flack Norris Award in Physical-Organic Chemistry. In June, Dr. Borden will present an invited lecture at the International Symposium on Reactive Intermediates and Unusual Molecules in Sorrento, Italy.


Former Post-Doc joins SiGNa Chemistry
Dr. Sarina Bellows, former Post-Doc working with Dr. Cundari, has joined the research staff at SiGNa Chemistry in Rochester, NY, as a research chemist and a lab manager.

According to the SiGNa Chemistry website, "SiGNa transforms pure alkali metals into safe, easy-to-use materials for energy recovery and industrial chemical applications. Usable in batch or continuous processes, these materials improve production yield, lower raw material consumption, reduce operating costs and improve safety. Our simple, sustainable technology has opened the door to a new generation of chemical innovation. It’s smart science that leads to big results."

You can learn more about SiGNa Chemistry here.


New Chemistry Professor Joins CASCaM
Dr. G. Andres Cisneros, a new Chemistry professor, has joined CASCaM. Focusing mostly on the computational study of biochemical systems, the two main research directions in our lab are: the investigation of enzymatic reaction mechanisms using MD and hybrid ab initio QM/MM methods, and the development of a new polarizable force field based on molecular electron density and it's application to QM/MM calculations.

You can view his webpage here.


New Publication: Coherence-Driven Topological Transition in Quantum Metamaterials
Dr. Yuri Rostovtsev, Physics, and his graduate students, has published their work on quantum metamaterials in Physical Review Letters in May 2016.

Abstract: We introduce and theoretically demonstrate a quantum metamaterial made of dense ultracold neutral atoms loaded into an inherently defect-free artificial crystal of light, immune to well-known critical challenges inevitable in conventional solid-state platforms. We demonstrate an all-optical control, on ultrafast time scales, over the photonic topological transition of the isofrequency contour from an open to closed topology at the same frequency. This atomic lattice quantum metamaterial enables a dynamic manipulation of the decay rate branching ratio of a probe quantum emitter by more than an order of magnitude. Our proposal may lead to practically lossless, tunable, and topologically reconfigurable quantum metamaterials, for single or few-photon-level applications as varied as quantum sensing, quantum information processing, and quantum simulations using metamaterials.

You can view the publication here.


International Conference on Theoretical Chemistry and Modeling (ICTCM’2017)
From Website: “You are welcome to Kenitra city, Morocco, for the exciting event of the International Conference on Theoretical chemistry and modeling , in March 16-17, 2017. ICTCM'2017 will provide an international forum for reporting the recent developments in Advanced theoretical chemistry and modeling of materials and applications.The session will contain keynote and tutorial sessions covering molecular and solids chemistry.”

You can find out more about the conference can be found here.


Former Chemistry TAMS student received a NSF Graduate Research Fellowship and a Hertz Foundation Fellowship
Kurtis Carsch, a former TAMS student working with Dr. Tom Cundari, has received both a National Science Foundation Graduate Research Fellowship (NSF GRF) and a Fannie & John Hertz Fellowship (Hertz Fellowship), financing his graduate studies in inorganic chemistry for the subsequent five years. The NSF GRF, awarded to 2000 students, funds three years of scientific research with emphasis on broader impacts. The Hertz Fellowship, awarded to 12 students, funds five years of scientific research with emphasis on independence and innovation.

You can learn more about the NSF Graduate Research Fellowship here.

You can learn more about the Hertz Foundation Fellowship here.

You can view the list of new fellowships (including Mr. Carsch) here.


CASCaM Professor Wins 2016 AVS Gaede-Langmuir Award
Dr. Paul Bagus, Chemistry, has been awarded the 2016 Gaede-Langmuir Award of the American Vacuum Society (AVS), one of two major AVS awards. The award, which is presented every two years, was created to recognize "to recognize and encourage outstanding discoveries and inventions in the sciences and technologies of interest to AVS." (Image courtesy of AVS)

You can find additional information about the award, along with a list of previous recipients, here.





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