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

Former Graduate Student promoted to Associate Professor at Texas Southern University
Dr. Bruce Prince, 2014 Chemistry graduate that worked with Dr. Cundari, was recently promoted from Assistant Professor to Associate Professor of Chemistry at Texas Southern University in Houston, TX. Dr. Prince’s research involves, inorganic chemistry with specialization in computational chemistry, organometallic chemistry, catalyst design.

You can learn more about Dr. Prince here.

Chemistry student chosen as a Spring 2020 Great Grad
Christopher Zhou, a TAMS student working with Dr. Thomas Cundari (computational chemistry), was highlighted in the UNT article "Great Grads: Spring 2020". "'Being involved in this process has shown me that my interests truly lie in interdisciplinary research fields like computational chemistry because I believe that the most innovative solutions are created by working across disciplines,' says Christopher." (quote from Great Grads article)

You can read more about the Great Grads: Spring 2020 students here.

New Publication: Computational Determination of pΚa(C-H) in 3d Transition Metal-Methyl Complexes
Dr. Thomas Cundari and William Grumbles (Chemistry) recently published "Computational Determination of pΚa(C-H) in 3d Transition Metal-Methyl Complexes" in the journal Organometallics.

Abstract: A DFT study of 76 complexes comprised of 3d transition metals, Ti through Ni, bonded to at least one methyl group was undertaken to compute the Brønsted acidity of methyl C-H bonds. Example complexes were gathered from determined coordinates of experimental crystal structures from the Cambridge Structural Database (CSD). The level of theory was BMK/6-31+G(d), and the SMD solvation model used DMSO as the continuum solvent. Deprotonation of the metal-methyl complex by an equivalent of DMSO resulted in the formation of the conjugate acid of DMSO and the conjugate base (an anionic metal-methylidene complex). From the free energy of this reaction, the pΚa(C-H) of the methyl group was calculated to show the effects of metal identity, ligands, oxidation state, spin state, and conjugate base stabilization upon its acidity. In general, the acidity of the C-H bonds of transition metal-methyl complexes decreases from left to right across the 3d row with some anomalies. Factors affecting the range in pΚa for each metal are discussed.

You can view the article here.

Recent CASCaM graduate receives 2020 Toulouse Dissertation Award
Erik Vazquez Montelongo, a Spring 2020 Chemistry graduate that worked with Dr. Andrés Cisneros, has received the 2020 Toulouse Dissertation Award in the Mathematics, Physical Sciences and Engineering category. According to the Toulouse Graduate School, the Toulouse Dissertation Award is an annual award that "recognizes individuals who have completed dissertations that represent original work and make an unusually significant contribution to a discipline" and is given to UP TO 4 individuals.

More information about the award can be found here.

CASCaM professor interviewed by Univision 2
Dr. Andrés Cisneros, Chemistry, was interviewed by Univision 23 about his research related to POSSIBLE COVID-19 treatments.

Snippet from Univision website: "Andrés Cisneros, professor of chemistry in this educational establishment [UNT], comments that his efforts focus on the use of two proteins to improve the medicines that, so far, have yielded favorable results in covid-19 treatments. He explains that this initiative has the support of highly experienced scientists."

You can listen to the entire interview in Spanish here.

Note: There is a transcript, in Spanish, of the interview below the video.

CASCaM Professor Consulted for Dallas Morning News Article
Dr. Andrés Cisneros, Chemistry, was recently consulted for the Dallas Morning News article "UT Southwestern scientists investigate pneumonia drug as possible COVID-19 treatment". While not part of the research team, Dr. Cisneros was asked to provide commentary regarding the research.

You can read the article here.

CASCaM Professor named Editor for the Physical Chemistry and Chemical Physics section of the International Journal of Molecular Sciences
Dr. Andrés Cisneros, Chemistry, has been named an Editor in the Physical Chemistry and Chemical Physics section of the International Journal of Molecular Sciences (IJMS).

According to the journal’s website, "new and original research that has broad readership from all aspects of physical chemistry and chemical physics is published [in the Physical Chemistry and Chemical Physics section]. For publication in IJMS, research must provide significant new innovation and insight in the physical chemistry and chemical physics fields with a focus on molecular research."

CASCaM professor awarded HPC resources to help in the fight against COVID-19
Dr. Andrés Cisneros, Chemistry, was recently awarded over 600,000 computing hours on some of the world’s fastest high performance computing (HPC) clusters by the COVID-19 HPC consortium. He was also granted $250,000 in Microsoft Azure Cloud Cluster computing time credits by Microsoft AI for Good. His group is performing classical molecular dynamics (MD) and hybrid quantum mechanics/molecular mechanics (QM/MM) simulations to investigate the reaction mechanism of different drug leads for the SARS-CoV-2 main protease and the RNA-directed RNA polymerase.

You can learn more about the COVID-19 HPC consortium through this video.

You can learn more about the Microsoft AI for Good here.

Chemistry graduate student received the MolSSI Software Fellowship
Madison Berger, Chemistry graduate student working with Dr. Andrés Cisneros, has received a MolSSI (Molecular Sciences Software Institute) Software "Investment" Fellowship, funded by the NSF. According to the website, the Fellowship "provides funding for a set of prestigious fellowships that recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science."

You can learn more about MolSSI Fellowships here.

CASCaM Professor Featured in C&E News Article
Dr. Andrés Cisneros (Chemistry) was recently featured in the C&E News article "Coronavirus dims chemistry job market prospects". You can read the article here.

CASCaM Professor Named Editor for the Journal of American Ceramic Society
Dr. Jincheng Du (Materials Science and Engineering) was recently named an editor for the Journal of American Ceramic Society.

"We are very excited for Professor Du to join the editorial team. His stature in the field of computational materials science should help us attract more papers dealing with computational aspects of glasses and ceramics," said Editor-in-Chief William G. Fahrenholtz, professor of materials science and engineering at Missouri University of Science and Technology. (quote courtesy of the Materials Science and Engineering website).

Please see the article on the Materials Science and Engineering website for more details.

CASCaM Professor Named Fellow of the American Ceramic Society
According to the ACerS website, "The mission of ACerS is to advance the study, understanding, and use of ceramics and related materials, for the benefit of our members and society. More than 11,000 scientists, engineers, researchers, manufacturers, plant personnel, educators, students, marketing and sales professionals from more than 70 countries make up the members of The American Ceramic Society."

Please see the article on the Materials Science and Engineering website for more details.

New Publication: Computational Investigation of APOBEC3H Substrate Orientation and Selectivity
Mark Hix and Dr. Andrés Cisneros (Chemistry) recently published "Computational Investigation of APOBEC3H Substrate Orientation and Selectivity" in the Journal of Physical Chemistry B.

Abstract: APOBEC3H is a cytidine deaminase protein most well-known for its involvement in antiretroviral activity in humans. It acts upon a single stranded DNA (ssDNA) substrate with preferential targeting of a 5'-TCA-3' motif. Currently available crystal structures do not include the ssDNA substrate in the A3H system, nor is the mechanism of recognition for the preferred sequence known. To determine the position and orientation of the substrate in the active site, we used high-performance computing to perform molecular dynamics simulations on several systems of APOBEC3H. We examined different DNA sequences in the active site to determine the structural and chemical mechanism by which the preferred sequence is recognized. We found residues N49, K50, K51, and K52 to be relevant to the recognition of 3'-adenine and residues S86 and S87 to be relevant to the recognition of 5'-thymine, with both recognitions primarily driven by electrostatic nonbonded interactions.

You can view the article here.

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