Meeting February 24th

February 2022 Kentucky Lake Section Meeting

Protein Arginine methyltransferases:
an investigation of structural factors that control activity and product specificity.

Featuring Dr. Betsy Caceres
Assistant Professor, Union University

Thursday, February 24th 

Dinner @ 6:00 pm
Presentation @ 7:00 pm
at Fresh Market Restaurant
2255 E. Wood St
Paris, TN 38242

Dinner Price is $10 (Students $5)

Abstract:  Protein arginine methylation is an essential post-translational modification involved in many important biological processes. Some examples are transcription, RNA splicing, signal transduction, DNA repair, viral replication, and chromatin remodeling. In recent years, the significance of protein arginine methyltransferases (PRMTs) in human diseases has been increasingly studied, especially in cardiovascular disease and cancer. Although the importance of this enzyme is recognized, the understanding of the fundamental biochemistry of PRMTs is still limited. Very little information is available to explain how or why any of the PRMT isoforms target their cognate protein substrates, and more so, what determines which arginine within a protein substrate should be methylated. One of the great challenges when studying this family of proteins arises from the fact that different methylation statuses (monomethyl arginine [MMA], asymmetric dimethyl [ADMA], or symmetric dimethyl [SDMA]) of the same substrate can lead to distinct biological outputs. Therefore, to understand how this family of proteins functions and how to control them, it’s essential to understand how product specificity is achieved. In order to better understand the product specificity and activity of this family of enzymes, two Protein arginine methyltransferases that are responsible for two different methylation statuses have been used as models in our studies; PRMT1, which is responsible for ADMA and MMA formation, and TbPRMT7, which can only form MMA. Using the crystal structure of these enzymes and the available knowledge of PRMT activity regulation as a guide, we have found that there are several factors both structural and external that contribute to controlling the specific PRMT product formation and overall activity. This knowledge is crucial for the design of new drugs that would help us target these proteins in the diseases they are involved in.

Bio: Dr. Caceres graduated with a bachelor’s in pharmacy from Central East University in the Dominican Republic. She was awarded a presidential scholarship for her master’s in Biochemistry and later another one for her Ph.D. in Biochemistry at Utah State University. Dr. Caceres’s Ph.D. work was focused on Protein Arginine Methyltransferases and she has several publications from this work. After graduating, Ishe worked for a year in an X-ray crystallography lab at Utah State University where she reconstituted the yeast exosome. Currently, she serves as an assistant professor of Biochemistry in the Chemistry department at Union University where she is also a co-advisor to the Union University Student Members of the American Chemical Society (SMACS) chapter.

Meeting January 27th

January 2022 Kentucky Lake Section Meeting

Quantum Chemical Simulations of Carbon Nanostructure Self-Assembly in Nonequilibrium

Featuring Dr. Stephan Irle,
Computational Chemistry and Nanomaterials Sciences Group,
Oak Ridge National Laboratory

Thursday, January 27th @ 7:00pm

Join Virtually via Zoom (Meeting ID TBA)

Abstract:  The density-functional tight-binding (DFTB) method [1] is an approximation to density functional theory (DFT) and allows a speedup of first principles electronic structure calculations by two to three orders of magnitude. In this talk, I will discuss DFTB-based simulations of nanoscale materials self-assembly in nonequilibrium on large length scales [2]. Fullerene, carbon nanotube, and graphene formation were simulated on the nanosecond time scale, considering experimental conditions as closely as possible. An approximate density functional method was employed to compute energies and gradients on-the-fly in direct MD simulations, while the simulated systems were continually pushed away from equilibrium via carbon concentration or temperature gradients. We find that carbon nanostructure formation from feedstock particles involves a phase transition of sp to sp2 carbon phases, which begins with the formation of Y-junctions, followed by a nucleus consisting of pentagons, hexagons, and heptagons. The dominance of hexagons in the synthesized products is explained via annealing processes that occur during the cooling of the grown carbon structure, accelerated by transition metal catalysts when present. The dimensional structures of the final synthesis products (0D spheres – fullerenes, 1D tubes – nanotubes, 2D sheets – graphenes) are induced by the shapes of the substrates/catalysts, and their interaction strength with carbon. Our work prompts a paradigm shift away from traditional anthropomorphic formation mechanisms solely based on thermodynamic stability. Instead, we conclude that nascent carbon nanostructures at high temperatures are dissipative structures described by nonequilibrium dynamics in the manner proposed by Prigogine, Whitesides, and others. As such, the fledgling carbon nanostructures consume energy while increasing the entropy of the environment, and only gradually anneal to achieve their familiar, final structure, maximizing hexagon formation wherever possible [2,3].

[1] a) Christensen, A. S.; Kubar, T.; Cui, Q.; Elstner, M. Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications, Chem. Rev. 2016, 116, 5301-5337; b) http://www.dftbplus.org
[2] Irle, S; Page, A. J.; Saha, B.; Wang, Y.; Chandrakumar, K. R. S.; Nishimoto, Y.; Qian, H.-J.; Morokuma, K. Atomistic mechanism of carbon nanostructure self-assembly as predicted by nonequilibrium QM/MD simulations, in: J. Leszczynski, M. K. Shukla, Eds. “Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends”, Springer-European Academy of Sciences, Chapter 5, pp. 105-172 (April 2, 2012). ISBN 978-94-007-0922-5. DOI: 10.1007/978-94-007-0923-2_5 Preprint: https://www.dropbox.com/s/n2o3sjnb0t1z6mr/5_Online%20PDF.pdf?dl=0
[3] Page, A. J.; Ding, F.; Irle, S.; Morokuma, K. Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review, Rep. Prog. Phys. 2015, 78, 036501/1-38.

Bio: Dr. Stephan Irle is Group Leader of the Computational Chemistry and Nanomaterials Sciences Group at the Oak Ridge National Laboratory with more than 30 years of experience in computational chemistry and materials sciences in Germany, Austria, the United States, and Japan. He was a founding principal investigator at the Institute of Transformative Bio-Molecules (WPI-ITbM) at Nagoya University and member of the Japanese “post-K supercomputer” support project. His specialty is the quantum chemical study of complex systems on exascale and quantum computing platforms. Target areas are soft matter and biosimulations, excited states of large molecules, electrochemistry, catalysis and geosciences. Complementary studies of physicochemical properties, theoretical spectroscopy, and the development of methodologies including approximate quantum chemical methods accompany this research. Dr. Irle has more 300 publications in peer-reviewed journals, 45 book chapters and conference proceedings and authored 2 books. Dr. Irle received a B.S. and M.S. in Chemistry, both from the University of Siegen in Germany.  He received his Ph.D. in Chemistry from the University of Vienna in Austria.

Meeting November 18th

November 2021 Kentucky Lake Section Meeting

Classification of Novel Psychoactive Substances using Multivariate Statistical Procedures

Featuring Dr. Amanda Burkhart,
Assistant Professor, University of Tennessee at Martin

Thursday, November 18th 

Dinner @ 6:00 pm
Business @ 7:00 pm
(Including Awards and Election Results)

Join Virtually via Zoom (Meeting ID TBA)
–or–
Attend Live at Bethel University

Dinner: Deli Sandwich Buffet
Dinner Price is $10 (Students $5)

Abstract: The identification of novel psychoactive substances is challenging for forensic drug analysts due to the lack of available reference standards. A typical controlled substance identification is made by comparing the mass spectrum of an unknown to that of a reference standard. In the case of newly emerging synthetic designer drugs, there is no reference standard available for comparison. To overcome this, synthetic designer drugs can be classified according to class and subclass using multivariate statistical procedures, such as linear discriminant analysis (LDA).

In the work presented here, compounds from both the tryptamine and phenethylamine classes of synthetic designer drugs were analyzed via gas chromatography-mass spectrometry. Variable selection was performed on the mass spectral data and LDA models were defined for the specified subclasses of drugs. A test set was then introduced to the model to determine the classification success rate. This presentation will demonstrate the applicability of classification models for synthetic designer drugs where a standard method of comparison to a known reference material is not feasible.

Bio: Dr. Amanda Burkhart received her Bachelor of Science in Chemistry from the University of Mount Union in 2014. She then went on to Michigan State University in a dual degree program where she obtained her Master of Science in Forensic Science and Ph.D. in Chemistry. Her master’s thesis focused on the classification of novel psychoactive substances using multivariate statistics while her Ph.D. explored a kinetic-based mathematical model used for the identification of ignitable liquids in forensic fire debris. She moved to Tennessee this summer with her husband and two dogs to start her career at the University of Tennessee at Martin.

Meeting October 21st

Kentucky Lake Section ACS Meeting
-AND-
National Chemistry Week Demo Show

Live from UT Martin Brehm Hall
-AND-
Virtually via Zoom

Thursday, October 21st, 2021
Dinner Outside @ 6:00 pm, Demo Show @ 7:00 pm

Dinner: BBQ Sandwich, Potato Salad, Coleslaw, & Chips
Dinner Price is $10 (Students $5)

Fast or Slow…. Chemistry Makes it Go!

It’s officially that delightful time of year when your students have learned enough chemistry to do demonstrations with fabulous flair and festive finesse!! 

Our local section National Chemistry Week events this year will be flexible.  We will host an in-person, masked chemistry demo show, with BBQ available in a separate room, with outdoor dining.  We will also be airing “live” from the room, and with the ability to broadcast videos submitted by folks unable to attend in person.  What I would love is to have each university SMACS chapter perform a demo (or five!), ideally in line with the theme “Fast or Slow… Chemistry Makes It Go!,” and always with safety and learning in mind. I also hope to encourage each SMACS chapter to challenge their professors to do some demos too — some friendly competition, if you will! Challenge your local scout chapters, high school science clubs, and STEM clubs to join in too – in-person, via zoom, or via the video submission! 

Please send me any videos no later than Wednesday October 20^th, by 5pm so I have a little time to compile them. (If the video files are too large to send by email, consider using a dropbox or google drive link.) 

If you’d like some NCW swag for in-person events—mainly the NCW magazines and NCW stickers—send me your mailing address and how many magazines you need, and I’ll put them into the mail today! 

Joyfully, 
Abigail Shelton, NCW Coordinator 

Meeting September 21st

September 2021 Kentucky Lake Section Meeting

Designing Ligands: Imparting Electronic and Steric Control at Transition Metal Centers

Featuring Dr. Kensha Clark,
Assistant Professor, University of Memphis

Tuesday, September 21st 

Dinner @ 6:00 pm, Presentation @ 7:00 pm

Join Virtually via Zoom (Meeting ID TBA)
–or–
Attend Live at Union University Carl Grant Center, Salon II
Jackson, TN 38305

Dinner: Garden Salad, Chicken Marsala, Grilled Pork Tenderloin,
Au Gratin Potatoes, Sauteed Green Beans,
Chocolate Explosion w/ ice cream

Dinner Price is $10 (Students $5)

Abstract:  The selection of task-appropriate ligands to support transition metal centers is the first, imperative step towards exacting targeted behavior from molecular transition metal complexes. In our research, ligands are used to impart unique electronic properties or to provide steric control at metal ions, that can be exploited for materials and catalysis applications. In this talk, our approach to ligand design will be discussed in the context of electronic and magnetic molecule synthesis, as well as its application to sustainable catalysis.

Bio: Dr. Clark received her B.S. from the University of Illinois at Chicago (UIC) in 2002 and began M.S. work in the same department in 2003. During this time, she performed inorganic chemistry research under the guidance of Dr. Lisheng Cai and Prof. John Morrison. From UIC, she began her PhD at the University of California, Irvine working with Prof. Alan Heyduk exploring redox active ligands. During her graduate studies, Dr. Clark was awarded a fellowship by the American-Scandinavian Foundation as a fellow to Denmark where she spent nearly a year in the lab of Prof. Jesper Bendix at the University of Copenhagen. After finishing her PhD in 2010, she began work as an NIH postdoctoral fellow under the mentorship of Prof. Amir Hoveyda. At the end of 2011, Dr. Clark started her research career as an industrial chemist at Chevron Phillips Chemical Company, LP in the Polyolefins Catalyst and Product Development group. During her 5.5 years at Chevron-Phillips, she was awarded 18 US and international patents. She began as an assistant Professor at the University of Memphis in 2017. Her research uses ligand electronic behavior and/or architecture to control behavior at transition metal centers.

Fall Picnic and Meeting Sept 2

 Kentucky Lake Section Meeting

Annual Fall Picnic

Thursday, September 2, 2021
6-8 pm

at
Bailey Pavilion at Central Park
Gil Hopson Drive, Murray KY

Dinner:
Nepali Momo, BBQ, veggie burgers, picnic-style sides and desserts

The price is $10 (Students $5) 

 

After a LONG season of virtual meetings, we’re happy to announce that we are planning our first in-person event in 16 months!  We hope that you will feel comfortable attending this open-air, outdoor, family-friendly event; we’d love to see you there!

 

During the picnic, we will talk about the fall meeting schedule and recognize the 2021 KLS-Chemists Celebrate Earth Week Illustrated Poem Contest Award Winners.

 

Meeting April 15th

April 2021 Kentucky Lake Section Meeting

Exploring the Structures and Properties of Strongly Bound Atomic Clusters

Thursday, April 15th @ 7:00 pm

Join Virtually via Zoom
(Meeting ID TBA)

Speaker: Dr. Jonathan T. Lyon, Murray State University

Abstract: Strongly bound atomic clusters are often used as ideal models for the active sites in bulk material. Despite the increased scientific interest in cluster sized particles, open questions remain about the structure, stability, and related properties of specific cluster systems. We present here recent investigations on clusters containing between 2 and 25 atoms. Theoretically, we utilize global optimization procedures to locate new local and global minima candidates. These structures are further optimized with different density functional and ab initio techniques and electronic, vibrational, and internal bonding properties are explored. Complementary experimental matrix isolation infrared experiments currently being assembled will also be discussed. Specific systems presented here include transition metal clusters, doped semiconductor clusters, and metal hydride clusters. Items of particular interest with these systems include novel cluster geometries, cluster size/stability relationships, exohedral to endoheral doped cluster transitions, and hydrogen adsorption energetics.

Meeting March 18th

Kentucky Lake Section ACS Meeting

Thursday, March 18th, 2020 at 7pm

Kentucky Lake ACS
Professional Chemists Panel

Katelyn Foppe Biobot Analytics (Boston, MA)
Samantha Sims Mayfield High School
Chase Haynes Packaging Corporation of America
Tony Polanco Estron Chemical LLC (Calvert City, KY)

Meeting January 26th

January 2021 Kentucky Lake Section Meeting

Dye Molecule-Based Porous Organic Polymers

Tuesday, January 26, 2021
7:00 pm

Join Virtually via Zoom
(Meeting ID TBA)

Speaker: Dr. Grace Eder, Murray State University

Speaker Bio:  Dr. Grace Eder (she/her) is a synthetic organic and materials chemist interested in using chemistry to help find new strategies to tackle big problems. Dr. Eder received her B.S. in chemistry from Case Western Reserve University in Cleveland, OH. She then went on to pursue a Ph.D. at The Ohio State University in Columbus, OH under the mentorship of Dr. Psaras McGrier. During her Ph.D., Dr. Eder found that she quite enjoyed teaching, and completed a teaching post-doc at Macalester College in Saint Paul, MN. At Macalester College Dr. Eder also mentored undergraduate researchers, which helped her decide to pursue both teaching and research. She is currently an assistant professor at Murray State University in Murray, KY where she is starting her research program on 1, 2, and 3D polymer materials for sustainability applications.

Meeting November 12th

Kentucky Lake Section ACS Meeting

Including KLS Election Info and Awards

Thursday, November 12, 2020 at 7pm

Graduate Student Panel

Bailee Barrett LSU (UT-Martin graduate)
Abby Bratton Virginia Tech (MSU graduate)
Samantha Daymon University of Southern Miss (MSU graduate)
Quentin Savage Baylor University (UT-Martin graduate)