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SUMMARY:MICDE Seminar: Theresa Windus\, Chemistry\, Iowa State University
DESCRIPTION:Bio: Theresa Windus is a professor of Chemistry at Iowa State University. She earned her Ph.D. from Iowa State University in 1993 and did post-doctoral research at Northwestern University. Theresa was also the Director of Computational Chemistry/Training at Ohio Supercomputer Center and the Computational Chemistry lead at the Wright Patterson Air Force Base Major Shared Resource Center. Most recently\, she was the manager of the Molecular Science Software Group and the Visualization and User Services group in the Molecular Science Computing Facility in the Environmental Molecular Sciences Laboratory of Pacific Northwest National Laboratory. \nThe challenges of the exascale from the view of a molecular chemist\nThis talk will focus on the challenges that computational chemistry faces in taking the equations that model the very small (molecules and the reactions they undergo) to efficient and scalable implementations on the very large computers of today andtomorrow. In particular\, how do we take advantage of the newest architectures while preparing for the next generation of computers? How do we increase programmer productivity while ensuring excellent performance\, efficiency and portability across multiple platforms? How do we take advantage of the work of mathematicians\, computer scientists and other computational scientists to enable our science\, while ensuring maintainability and usability of the software? How do we ensure that the algorithms that we develop are making wise use of the computational resources? How do help the next generation of computational chemists to be ready for the complex computing environments that they will face? While not claiming to have answers to all (or any!) of these questions\, we will explore some possible solutions and their implications as we go forward and face the current petascale and the future exascale challenges. These will be in the context of several Department of Energy funded computational chemistry Exascale Computing Projects (NWChemEx and GAMESS) and the NSF funded Molecular Sciences Software Institute. \nProf. Windus is being hosted by Prof. Geva (Chemistry). If you would like to meet with him Prof. Windus during her visit please email mcteja@umich.edu
URL:https://micde.umich.edu/event/micde-seminar-theresa-windus-chemistry-iowa-state-university/
LOCATION:CHEM 1640\, 930 N University\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series,Seminar
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DTSTART;TZID=America/Detroit:20171003T160000
DTEND;TZID=America/Detroit:20171003T170000
DTSTAMP:20230905T171439Z
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SUMMARY:MICDE Seminar: Margaret Cheung\, Department of Physics\, University of Houston
DESCRIPTION:Bio: Margaret Cheung is an Associate Professor of Physics at the University of Houston. She graduated from the National Taiwan University with a bachelor’s degree in chemistry and received her Ph.D. in physics from the University of California\, San Diego. She carried out theoretical biological physics and bioinformatics research as a Sloan Postdoctoral Fellow at the University of Maryland and started her lab at the University of Houston in 2006. Professor Cheung’s research is in the field of protein folding inside a cell\, calmodulin dependent calcium signaling\, and quantum efficiency in artificial photosynthetic materials. She is particularly interested in developing coarse-grained models for protein dynamics in crowded systems\, creating multi-physics models that bridge dynamics across wide temporal and spatial scales\, and designing computational algorithms that effectively integrate novel high-performance resources. These systems can then be applied for understanding of biological function and for developing therapeutic strategies. She is a fellow of the American Physical Society and a Senior Scientist at the Center for Theoretical Biological Physics at Rice University. \nMolecular Underpinning of Postsynaptic Calmodulin-dependent Calcium Signaling\nCalcium (Ca2+) is exquisitely utilized by a cell for transducing external stimuli through its gradient of extracellular (~1000 μM) and intracellular (~0.1 μM) concentration. A broad spectrum of Ca2+ signals are encoded by protein calmodulin (CaM) through specific binding with various targets regulating CaM-dependent Ca2+ signaling pathways in neurons. I will focus on binding between CaM and two specific targets\, Ca2+/CaM-dependent protein kinase II (CaMKII) and neurogranin (Ng)\, as they antagonistically regulate CaM-dependent Ca2+ signaling pathways in neurons. I will show the impact of bound calmodulin (CaM)-target compound structure on the affinity of calcium (Ca2+) by integrating coarse-grained models and all-atomistic simulations with non-equilibrium physics. We discovered the molecular underpinnings of lowered affinity of Ca2+ for CaM in the presence of Ng by showing that the N-terminal acidic region of Ng peptide pries open the β-sheet structure between the Ca2+ binding loops particularly at C-domain of CaM\, enabling Ca2+ release. In contrast\, CaMKII peptide increases Ca2+ affinity for the C-domain of CaM by stabilizing the two Ca2+ binding loops. Through distinctive structural differences in the bound complexes of apoCaM-Ng13-49 and holoCaM-CaMKII\, CaM’s affinity for Ca2+ is delineated by its progressive mechanism of target binding. I will discuss them in the context of evolution and in the crowded environment. \nProf. Cheung is being hosted by Prof. Geva (Chemistry)
URL:https://micde.umich.edu/event/micde-seminar-margaret-cheung-department-of-physics-university-of-houston/
LOCATION:CHEM 1640\, 930 N University\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series,Seminar
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DTSTART;TZID=America/Detroit:20170203T100000
DTEND;TZID=America/Detroit:20170203T110000
DTSTAMP:20230905T171440Z
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SUMMARY:MICDE Seminar: Anna Krylov\, Chemistry\, University of Southern California
DESCRIPTION:Bio: Anna Krylov is a Gabilan Distinguished Professor in Science and Engineering\, Chemistry at the University of Southern California. She received her M.Sc. in Chemistry from Moscow State University and later her Ph.D. from The Hebrew University of Jerusalem. Upon completing her Ph.D. in 1996 (summa cum laude)\, she joined the group of Prof. Martin Head-Gordon at the University of California\, Berkeley as a postdoctoral research associate\, where she first became involved with electronic structure method development. In 1998\, she joined Department of Chemistry at USC. Currently\, Prof. Krylov leads a research group focused on theoretical modeling of open shell and electronically excited species. She is the head of the Center for Computational Studies of Electronic Structure and Spectroscopy of Open-Shell and Electronically Excited Species\, iOpenShell\, supported by the National Science Foundation (2005–2011) and the University of Southern California. She is developing robust black-box methods aiming to describe complicated multi-configurational wave functions in a single-reference formalism\, such as coupled-cluster and equation-of-motion (or linear response) approaches. She has developed the spin-flip approach\, which extends coupled-cluster and density functional methods to diradicals\, triradicals\, and bond-breaking. Using computational chemistry tools\, and in collaboration with numerous experimental groups\, Krylov is also investigating the role that radicals and electronically excited species play in such diverse areas as combustion\, gas- and condensed-phase chemistry\, solar energy applications\, bioimaging\, and ionization-induced processes in biology. She has co-authored more than 120 publications and has delivered more than 130 invited lectures. (Source https://en.wikipedia.org/wiki/Anna_Krylov) \nFission of entangled spins: Electronic structure perspective\nSinglet fission (SF)\, a process in which one singlet excited state is converted into two triplet states\, is of interest in the context of organic photovoltaic technology. Owing to its technological significance\, the mechanism of SF has been vigorously investigated. Yet\, the design principles for materials capable of efficient SF remain elusive. The main challenge faced by theory is a complex and intricate electronic structure of the process\, which involves non-adiabatic transitions between strongly correlated states. This lecture will discuss electronic structure of the relevant states\, the nature of non-adiabatic couplings\, and the connection between electronic factors and rates\, emphasizing the methodological aspects of the problem. The utility of theory will be illustrated by examples. Recent experimental and theoretical studies of SF in covalently linked tetracene dimers shed light on the effect of the linkers on the electronic factors and SF rates\, illuminating the role of through-space and through-bond interactions between the chromophores. The results highlight the importance of integrative approaches that evaluate the overall rate\, rather than focus on specific electronic factors\, such as energies or couplings.
URL:https://micde.umich.edu/event/micde-seminar-anna-krylov-chemistry-university-of-southern-california/
LOCATION:CHEM 1640\, 930 N University\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series,Seminar
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