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BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210216T120000
DTEND;TZID=America/Los_Angeles:20210216T120000
DTSTAMP:20260615T180327
CREATED:20210211T183931Z
LAST-MODIFIED:20210211T183931Z
UID:13441-1613476800-1613476800@www.chemistry.ucla.edu
SUMMARY:Theoretical Chemistry Seminar - Predicting and Controlling Correlated Light-Matter Interactions - Prof. Prineha Narang\, Harvard University
DESCRIPTION:Predicting and Controlling Correlated Light-Matter Interactions \nQuantum systems host spectacular excited-state effects\, but many of these phenomena remain challenging to control and\, consequently\, technologically under-explored. My research\, therefore\, focuses on how quantum systems behave\, particularly away from equilibrium\, and how we can harness these effects1. By creating predictive approaches to study dynamics\, decoherence and photo-induced correlations in molecules and matter\, our work could enable technologies that are inherently more powerful than their classical counterparts ranging from quantum information science\, to ultra-high efficiency optoelectronic and energy conversion systems. In this talk\, I will present work from my research group on describing\, from first principles approaches\, the microscopic dynamics\, decoherence and optically-excited collective phenomena at finite temperature to quantitatively link predictions with 3D atomic-scale imaging\, quantum spectroscopy\, and macroscopic behavior. Capturing these dynamics poses unique theoretical and computational challenges. The simultaneous contribution of processes that occur on many time and length-scales have remained elusive for state-of-the-art calculations and model Hamiltonian approaches alike\, necessitating the development of new methods in theoretical and computational quantum chemistry 2–4. I will introduce our work at the intersection of ab initio cavity quantum-electrodynamics and electronic structure methods to treat electrons\, photons and phonons on the same quantized footing\, accessing new observables in strong light-matter coupling. Building on this\, I will show selected examples of our approach in ab initio design of active defects in quantum materials leveraging the chemical degree-of-freedom5–7 towards selectively linking these active defects 8–10. Finally\, I will present an outlook on driving quantum chemical systems far out-of-equilibrium to control the coupled electronic and vibrational degrees-of-freedom 11–13. \nReferences: \n\nHead-Marsden\, K.\, Flick\, J.\, Ciccarino\, C. J. & Narang\, P. Quantum Information and Algorithms for Correlated Quantum Matter. Chem. Rev. (2020) doi:10.1021/acs.chemrev.0c00620.\nRivera\, N.\, Flick\, J. & Narang\, P. Variational Theory of Nonrelativistic Quantum Electrodynamics. Phys. Rev. Lett. 122\, 193603 (2019).\nFlick\, J.\, Rivera\, N. & Narang\, P. Strong light-matter coupling in quantum chemistry and quantum photonics. Nanophotonics 7\, 1479–1501 (2018).\nFlick\, J. & Narang\, P. Cavity-Correlated Electron-Nuclear Dynamics from First Principles. Physical Review Letters vol. 121 (2018).\nNarang\, P.\, Ciccarino\, C. J.\, Flick\, J. & Englund\, D. Quantum Materials with Atomic Precision: Artificial Atoms in Solids: Ab Initio Design\, Control\, and Integration of Single Photon Emitters in Artificial Quantum Materials. Adv. Funct. Mater. 29\, 1904557 (2019).\nHayee\, F. et al. Revealing multiple classes of stable quantum emitters in hexagonal boron nitride with correlated optical and electron microscopy. Nat. Mater. 19\, 534–539 (2020).\nCiccarino\, C. J. et al. Strong spin–orbit quenching via the product Jahn–Teller effect in neutral group IV qubits in diamond. npj Quantum Materials 5\, 75 (2020).\nNeuman\, T.\, Wang\, D. S. & Narang\, P. Nanomagnonic Cavities for Strong Spin-Magnon Coupling and Magnon-Mediated Spin-Spin Interactions. Phys. Rev. Lett. 125\, 247702 (2020).\nWang\, D. S.\, Neuman\, T. & Narang\, P. Dipole-coupled emitters as deterministic entangled photon-pair sources. Phys. Rev. Research 2\, 043328 (2020).\nNeuman\, T. et al. A Phononic Bus for Coherent Interfaces Between a Superconducting Quantum Processor\, Spin Memory\, and Photonic Quantum Networks. arXiv [quant-ph] (2020).\nJuraschek\, D. M.\, Meier\, Q. N. & Narang\, P. Parametric Excitation of an Optically Silent Goldstone-Like Phonon Mode. Physical Review Letters vol. 124 (2020).\nJuraschek\, D. M.\, Narang\, P. & Spaldin\, N. A. Phono-magnetic analogs to opto-magnetic effects. Phys. Rev. Research 2\, 043035 (2020).\nJuraschek\, D. M.\, Neuman\, T.\, Flick\, J. & Narang\, P. Cavity control of nonlinear phononics. arXiv [cond-mat.mtrl-sci] (2019).
URL:https://www.chemistry.ucla.edu/seminars/theoretical-chemistry-seminar-predicting-and-controlling-correlated-light-matter/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210212T153000
DTEND;TZID=America/Los_Angeles:20210212T153000
DTSTAMP:20260615T180327
CREATED:20210104T172448Z
LAST-MODIFIED:20210104T172448Z
UID:13401-1613143800-1613143800@www.chemistry.ucla.edu
SUMMARY:Chem 268: Prof. William DeGrado
DESCRIPTION:“De novo design of function in water-soluble and membrane proteins”
URL:https://www.chemistry.ucla.edu/seminars/chem-268-prof-william-degrado/
CATEGORIES:Biochemistry,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210211T120000
DTEND;TZID=America/Los_Angeles:20210211T120000
DTSTAMP:20260615T180327
CREATED:20210120T172449Z
LAST-MODIFIED:20210120T172449Z
UID:13426-1613044800-1613044800@www.chemistry.ucla.edu
SUMMARY:Cancelled Chem 218 Student Exit Seminar: Arundhati Deshmukh
DESCRIPTION:Cancelled \n “Tuning the Excitonic Properties of 2-Dimensional Molecular Aggregates across the Visible and Shortwave Infrared” \n Molecular aggregates are non-covalent self-assemblies of chromophores wherein transition dipole moments of individual molecules couple coherently over long distances\, forming delocalized excitons. This imparts exciting photophysical properties such as extreme blue or red shifts (seen in H- or J-aggregates respectively)\, narrow linewidths and high molar absorptivities. We modulate the transition dipole couplings within an aggregate via molecular packing\, topology\, and disorder in order to tune and explore new photophysical behaviors. In this talk\, I will discuss the unusual situation that arises from 2D transition dipole coupling in sheet-like aggregates. In addition to traditional H- and J-aggregation\, we find a new case of ‘I-aggregation’ which shows intermediate characteristics of H- and J-aggregates. I will also describe how we use thermodynamics of self-assembly to control the aggregate packing and thereby\, tune excitonic properties. Using a three-component equilibrium model\, I will lay down general principles for selectively stabilizing H- or J-aggregates\, allowing us to construct a library of 2D J-aggregates with absorptions spanning the visible and shortwave infrared (SWIR) regions. Finally\, I will show how subtle differences in chromophore structures within this library modulate the aggregate packing and eventually lead to distinct excitonic band pictures\, that can be experimentally probed using temperature dependent spectroscopy. Overall\, this work establishes molecular aggregation as a tunable avenue for accessing unusual photophysical properties and thus\, opens up organic chromophores to new functionalities including SWIR imaging\, plexitonics\, and telecommunications.
URL:https://www.chemistry.ucla.edu/seminars/cancelled-chem-218-student-exit-seminar-arundhati-deshmukh/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210210T160000
DTEND;TZID=America/Los_Angeles:20210210T160000
DTSTAMP:20260615T180327
CREATED:20210106T205351Z
LAST-MODIFIED:20210106T205351Z
UID:13412-1612972800-1612972800@www.chemistry.ucla.edu
SUMMARY:Chem 278: Prof. Cunjiang Yu
DESCRIPTION:“Rubbery Electronics” \nAbstract: Seamlessly merging electronics with biology is of imminent importance in addressing grand societal challenges in health and joy of living. However\, the main challenge lies in the huge mechanical mismatch between the current form of rigid electronics and the soft nature of biology. This talk will present a new type of electronics\, namely “rubbery electronics”\, with tissue-like softness and stretchability\, which is constructed all based on elastic\, rubbery electronic materials. The hope is that rubbery electronics could ultimately solve the challenge in seamless integration between biology and electronics. The innovations in rubbery electronic materials and devices set the foundation for rubbery electronics and integrated system. The presentation will feature our recent results in rubbery semiconductors\, fully rubbery transistors\, logic gates\, integrated electronics\, sensors\, smart skins\, neurologically integrated function systems\, medical implants\, etc.
URL:https://www.chemistry.ucla.edu/seminars/chem-278-prof-cunjiang-yu/
CATEGORIES:Inorganic Chemistry,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210209T160000
DTEND;TZID=America/Los_Angeles:20210209T160000
DTSTAMP:20260615T180327
CREATED:20210120T175055Z
LAST-MODIFIED:20210120T175055Z
UID:13432-1612886400-1612886400@www.chemistry.ucla.edu
SUMMARY:Small molecule inhibitors of 15-prostaglandin dehydrogenase promote tissue repair and regeneration
DESCRIPTION:Abstract: Prostaglandin E2 promotes tissue repair and regeneration in multiple tissues. Small molecule inhibitors of the PGE2-degrading enzyme\, 15-prostaglandin dehydrogenase\, could elevate PGE2 levels in vivo with applications in multiple disease contexts. We have discovered two chemical series of enzyme inhibitors. Medicinal chemistry efforts have led to sub-nM inhibitors with excellent bioavailability and physicochemical properties. Lead compounds demonstrate activity in mouse models of inflammatory bowel disease\, recovery from bone marrow transplantation\, and neurodegeneration.
URL:https://www.chemistry.ucla.edu/seminars/small-molecule-inhibitors-15-prostaglandin-dehydrogenase-promote-tissue-repair-and/
CATEGORIES:Organic Colloquium,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210209T130000
DTEND;TZID=America/Los_Angeles:20210209T130000
DTSTAMP:20260615T180327
CREATED:20210120T173300Z
LAST-MODIFIED:20210120T173300Z
UID:13431-1612875600-1612875600@www.chemistry.ucla.edu
SUMMARY:NSF Center for Integrated Catalysis Webinar Series
DESCRIPTION:The NSF Center for Integrated Catalysis is delighted to announce that it will be hosting a monthly webinar series. The next webinar of this series will be held on Tuesday\, February 9th\, 2021 at 1:00 PM.  We are pleased to invite all students\, postdocs\, faculty\, and staff.
URL:https://www.chemistry.ucla.edu/seminars/nsf-center-integrated-catalysis-webinar-series-4/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210208T160000
DTEND;TZID=America/Los_Angeles:20210208T160000
DTSTAMP:20260615T180327
CREATED:20210120T153943Z
LAST-MODIFIED:20210120T153943Z
UID:13421-1612800000-1612800000@www.chemistry.ucla.edu
SUMMARY:First-Principles Materials Prediction: From Sustainability to the Quantum Information Age - Prof. Yuan Ping\, UCSC
DESCRIPTION:First-Principles Materials Prediction: From Sustainability to the Quantum Information Age \nTheory-guided materials design is vital to the advancement of sustainability and quantum information science. First-principles theory entirely based on quantum mechanics without prior input parameters is the perfect tool. In order to reliably predict exotic quantum materials and out-of-equilibrium processes\, many-body physics and quantum kinetic theory are important to bridge with first-principles methods. \nIn this talk\, I will discuss our development on theory and numerical codes on many-body perturbation theory (MBPT)\, for accurate prediction of optical excitation and exciton recombination1\,2\,3. We will discuss how we use these methods to solve  material problems in photoelectrochemical applications and predict spin qubit properties for quantum information science4\,5.  In particular\, we will show an example on how substrate screening affects interfacial charge transfer and exciton energies\, with our recently developed technique based on MBPT that applies for arbitrarily lattice-mismatched interfaces without strain6.   \nNext\, I will show our recent method development on real-time open quantum dynamics with coupled spins\, electrons\, photons and phonons based on first-principles density-matrix approach7\,8. We will discuss its important applications on understanding valley dynamics\, spin transport as well as ultrafast coupled spin and carrier dynamics at finite temperature. This method will offer new and unbiased insights for spin and valley relaxation and decoherence in general systems\, and determine design rules for new materials with ideal physical properties for spintronics\, valleytronics\, and quantum information science. \nReferences: \n\n[1] F. Wu\, D. Rocca\, and Y. Ping\, Journal of Materials Chemistry C\, 7\, 12891\, (2019).\n[2] F. Wu\, T. Smart\, J. Xu\, and Y. Ping\, Physical Review B\, 100\, 081407(R) (2019).\n[3] Y. Ping\, D. Rocca\, and G. Galli\, Chem. Soc. Rev.  42\, 2437 (2013).\n[4] F. Wu\, A. Galatas\, R. Sundararaman\, D. Rocca\, and Y. Ping\, Physical Review Materials\, 1\, 071001(R)\, (2017).\n[5] T. Smart\, K. Li\, J. Xu\, and Y. Ping\, “Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride”\, under review\,  arXiv:2009.02830 [cond-mat-mtrl-sci]\, (2021).\n[6] C. Guo\, J. Xu\, D. Rocca and Y. Ping\, Physical Review B\, 102\, 205113\, (2020). Editors’ Suggestion.\n[7] J. Xu\, A. Habib\, S. Kumar\, F. Wu\, R. Sundararaman\, and Y. Ping\, Nature Communications\, 11\, 2780\, (2020).\n[8] J. Xu\, A. Habib\, R. Sundararaman\, and Y. Ping\, “Ab initio Ultrafast Spin Dynamics in Solids”\, under review\, arXiv: 2012.08711 [cond-mat-mtrl-sci]\, (2021).
URL:https://www.chemistry.ucla.edu/seminars/first-principles-materials-prediction-sustainability-quantum-information-age-prof-yuan-ping/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210205T153000
DTEND;TZID=America/Los_Angeles:20210205T153000
DTSTAMP:20260615T180327
CREATED:20210104T172245Z
LAST-MODIFIED:20210104T172245Z
UID:13400-1612539000-1612539000@www.chemistry.ucla.edu
SUMMARY:Chem 268: Prof. John M. Denu
DESCRIPTION:“Metabolic control of post-translational modifications”
URL:https://www.chemistry.ucla.edu/seminars/chem-268-prof-john-m-denu/
CATEGORIES:Biochemistry,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210204T160000
DTEND;TZID=America/Los_Angeles:20210204T160000
DTSTAMP:20260615T180327
CREATED:20210114T004759Z
LAST-MODIFIED:20210114T004759Z
UID:13418-1612454400-1612454400@www.chemistry.ucla.edu
SUMMARY:“The Journey of Remdesivir from Respiratory Syncytial Virus to COVID-19”
DESCRIPTION:Abstract: SARS-CoV2\, the causative agent of the COVID-19 pandemic\, is an RNA virus that has efficient human to human transmission and carries significant morbidity and mortality for vulnerable patient populations. Remdesivir (Veklury®) is a broad-spectrum inhibitor of RNA viruses and the first agent to be approved for the treatment of COVID-19. \nThe seminar will introduce the concept of targeting RNA viruses through inhibition of the viral polymerase by nucleoside analogs\, and then focus on the early discovery of the nucleotide prodrug\, remdesivir for respiratory syncytial virus. Topics discussed will include structure-activity relationships\, prodrug design\, mechanism of action\, and pharmacokinetics. The identification of the broad-spectrum activity of remdesivir toward RNA viruses including Ebola and SARS-CoV2 paved the next stage in the journey of remdesivir. Details on the synthesis and early route optimization to support the development of remdesivir for Ebola will be highlighted. Finally\, a summary of the preclinical data evaluating remdesivir toward SARS-CoV2\, and the clinical data that supported its regulatory approval for COVID-19\, will conclude the talk.
URL:https://www.chemistry.ucla.edu/seminars/journey-remdesivir-respiratory-syncytial-virus-covid-19/
CATEGORIES:Organic Colloquium,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210203T160000
DTEND;TZID=America/Los_Angeles:20210203T160000
DTSTAMP:20260615T180327
CREATED:20210107T222555Z
LAST-MODIFIED:20210107T222555Z
UID:13415-1612368000-1612368000@www.chemistry.ucla.edu
SUMMARY:Special Bio-Inorganic Chemistry Seminar
DESCRIPTION:“Structural Evidence for Dynamic Nitrogenase Metalloclusters” \nAbstract: Nitrogenase catalyzes dinitrogen reduction to ammonia and is the only enzyme capable of supplying the world with a reduced form of ‘N’ that can be directly incorporated into biomolecules such as DNA and proteins. The most well-studied nitrogenase\, molybdenum nitrogenase\, consists of two component proteins\, the Fe protein (a homodimer with a 4Fe4S cluster) and the MoFe protein (a heterotetramer with two complex metalloclusters per heterodimer). During catalysis\, the two proteins associate\, allowing ATP-dependent electron transfer from the Fe protein to the MoFe protein. In the as-isolated state\, the MoFe protein active site (FeMo-cofactor) has an overall composition of [7Fe:9S:1C:1Mo]-R-homocitrate. This form of the FeMo-cofactor does not bind substrate and requires activation (by the Fe protein) prior to substrate binding. As a result\, only recently have ligand bound states of the protein bound FeMo-cofactor been crystallographically determined. Selenium can function as a sulfur-surrogate\, exchanging with labile sulfide groups under various conditions\, resulting in Se-incorporated metalloclusters. In my talk\, I will present crystallographic evidence for Se-incorporation into the nitrogenase metalloclusters and discuss the mechanistic implications of these findings.
URL:https://www.chemistry.ucla.edu/seminars/special-bio-inorganic-chemistry-seminar-5/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210201T160000
DTEND;TZID=America/Los_Angeles:20210201T160000
DTSTAMP:20260615T180327
CREATED:20210104T181103Z
LAST-MODIFIED:20210104T181103Z
UID:13407-1612195200-1612195200@www.chemistry.ucla.edu
SUMMARY:Chem 228: Prof. Benjamin J Eggleton
DESCRIPTION:“Multidisciplinary (mission directed) research in nanotechnology at the University of Sydney”
URL:https://www.chemistry.ucla.edu/seminars/chem-228-prof-benjamin-j-eggleton/
CATEGORIES:Physical Chemistry Seminar,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210129T153000
DTEND;TZID=America/Los_Angeles:20210129T153000
DTSTAMP:20260615T180327
CREATED:20210104T172053Z
LAST-MODIFIED:20210104T172053Z
UID:13399-1611934200-1611934200@www.chemistry.ucla.edu
SUMMARY:Chem 268: Prof. Tanja Kortemme
DESCRIPTION:“Switches\, sensors\, and new shapes: from design of new functions to cellular consequences of allostery”
URL:https://www.chemistry.ucla.edu/seminars/chem-268-prof-tanja-kortemme/
CATEGORIES:Biochemistry,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210128T160000
DTEND;TZID=America/Los_Angeles:20210128T160000
DTSTAMP:20260615T180327
CREATED:20210112T010611Z
LAST-MODIFIED:20210112T010611Z
UID:13416-1611849600-1611849600@www.chemistry.ucla.edu
SUMMARY:Prioritizing the patient - The discovery of lorlatinib\, a macrocyclic ALK inhibitor for the treatment of resistant and metastatic NSCLC
DESCRIPTION:Abstract: Primary and secondary mutations in anaplastic lymphoma kinase (ALK) are oncogenic. Insights into ALK acquired resistance were used to define a drug design strategy that led to the discovery of lorlatinib (Lorbrena; PF-06463922)\, a novel ATP-competitive macrocyclic inhibitor of ALK and ROS1 kinases. Structure based drug design\, lipophilic efficiency and physicochemical property-based optimization provided inhibitors with overlapping broad-spectrum potency\, low transporter efflux\, and brain penetration. The small\, cyclic design provided a unique structure with unique properties. NMR and other analytical methods were used to study the unique molecular properties\, including atropisomerism for some analogues. Protein dynamics from x-ray crystallographic data and molecular dynamics simulations performed on ALK mutants shed light on the mechanisms of acquired resistance. Research culminated in the discovery of a first in patient candidate\, Lorbrena\, which was given Breakthrough Therapy status by the FDA in 2016 and approved in late 2018 for the treatment of patients with refractory ALK positive non-small cell lung cancer (NSCLC). Lorbrena is the first and only ALK tyrosine kinase inhibitor (TKI) approved for use after second-generation ALK TKIs. Recently\, a Phase 3 study of Lorbrena in patients with previously untreated ALK-positive\, advanced NSCLC met its primary endpoint by demonstrating significantly improved progression-free survival\, as compared to Xalkori\, which is currently primary standard of care. The FDA has accepted for Priority Review the supplemental New Drug Application (sNDA) for Lorbrena as a first-line treatment for patients with ALK-positive NSCLC based on the pivotal data from the CROWN study.
URL:https://www.chemistry.ucla.edu/seminars/prioritizing-patient-discovery-lorlatinib-macrocyclic-alk-inhibitor-treatment-resistant-and/
CATEGORIES:Organic Colloquium,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210127T160000
DTEND;TZID=America/Los_Angeles:20210127T160000
DTSTAMP:20260615T180327
CREATED:20210106T193712Z
LAST-MODIFIED:20210106T193712Z
UID:13411-1611763200-1611763200@www.chemistry.ucla.edu
SUMMARY:Special Bio-Inorganic Chemistry Seminar
DESCRIPTION:“ Exploring Metalloenzymes for Therapeutics and Sustainable Catalysis”  \nAbstract: Metalloenzymes are at the heart of numerous biological processes ranging from respiration and photosynthesis to natural product biosynthesis. Research in the Bhagi-Damodaran lab focuses on investigating structure\, function and reaction mechanisms of metalloenzymes\, and developing rational approaches to modulate their biological activities. Drawing from the core disciplines of biological\, inorganic\, and computational chemistry\, our group utilizes protein engineering and small molecule discovery strategies to address pressing health and energy related challenges. In this seminar\, I will describe our research efforts towards rewiring metalloenzyme-dependent redox signal transduction pathways for next-generation tuberculosis therapeutics. I will also discuss our research efforts towards re-programing non-heme iron enzymes for modular\, versatile\, and sustainable C-H bond halogenation catalysis.  
URL:https://www.chemistry.ucla.edu/seminars/special-bio-inorganic-chemistry-seminar-4/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210126T140000
DTEND;TZID=America/Los_Angeles:20210126T140000
DTSTAMP:20260615T180327
CREATED:20210114T233108Z
LAST-MODIFIED:20210114T233108Z
UID:13420-1611669600-1611669600@www.chemistry.ucla.edu
SUMMARY:Theoretical Physical Chemistry Seminar - Dr. Henrik Larsson\, Caltech
DESCRIPTION:Molecules in quantum motion \nIn order to fully understand the nature of chemical reactions and molecular properties\, we need to simulate both the electronic and vibrational motion quantum mechanically. However\, simulations of quantum many body systems\, such as molecules\, scale exponentially with system size. I will explain how to tame this ‘curse of dimensionality’ by combining methods from the traditionally disjoint fields of electronic structure and nuclear dynamics. This combination has enabled the simulation of complex systems with unprecedented accuracy and speed. I will demonstrate how these methods make it possible to solve a diverse set of problems\, ranging from characterizing hydrated protons on a molecular quantum level to the interaction of molecules with extreme short and intense light pulses on an attosecond time scale. I will demonstrate how these simulations provide new insight into complex experimental results.
URL:https://www.chemistry.ucla.edu/seminars/theoretical-physical-chemistry-seminar-0/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210125T160000
DTEND;TZID=America/Los_Angeles:20210125T160000
DTSTAMP:20260615T180327
CREATED:20210120T182124Z
LAST-MODIFIED:20210120T182124Z
UID:13433-1611590400-1611590400@www.chemistry.ucla.edu
SUMMARY:Chem 228: Clarice D. Aiello
DESCRIPTION:
URL:https://www.chemistry.ucla.edu/seminars/chem-228-clarice-d-aiello/
CATEGORIES:Physical Chemistry Seminar,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210122T120000
DTEND;TZID=America/Los_Angeles:20210122T120000
DTSTAMP:20260615T180327
CREATED:20210114T194007Z
LAST-MODIFIED:20210114T194007Z
UID:13419-1611316800-1611316800@www.chemistry.ucla.edu
SUMMARY:Theoretical Physical Chemistry Seminar - Dr. Bingqing Cheng\, Cambridge
DESCRIPTION:Predicting material properties with the help of machine learning \nA central goal of computational physics and chemistry is to predict material properties using first-principles methods based on the fundamental laws of quantum mechanics. However\, the high computational costs of these methods typically prevent rigorous predictions of macroscopic quantities at finite temperatures\, such as chemical potential\, heat capacity and thermal conductivity. \nIn this talk\, I will first discuss how to enable such predictions by combining advanced statistical mechanics with data-driven machine learning interatomic potentials. As an example\, for the omnipresent and technologically essential system of water\, a first-principles thermodynamic description not only leads to excellent agreement with experiments\, but also reveals the crucial role of nuclear quantum fluctuations in modulating the thermodynamic stabilities of different phases of water. As another example\, we simulated the high-pressure hydrogen system with converged system size and simulation length\, and found\, contrary to established beliefs\, supercritical behaviour of liquid hydrogen above the melting line. Besides thermodynamic properties\, I will talk about how to compute the heat conductivities of liquids just from equilibrium molecular dynamics trajectories. \nDuring the second part of the talk\, I will rationalize why machine learning potentials work at all\, and in particular\, the locality argument. I’ll show that a machine learning potential trained on liquid water alone can predict the properties of diverse ice phases\, because all the local environments characterising the ice phases are found in liquid water.
URL:https://www.chemistry.ucla.edu/seminars/theoretical-physical-chemistry-seminar-dr-bingqing-cheng-cambridge/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210121T160000
DTEND;TZID=America/Los_Angeles:20210121T160000
DTSTAMP:20260615T180327
CREATED:20210107T005013Z
LAST-MODIFIED:20210107T005013Z
UID:13414-1611244800-1611244800@www.chemistry.ucla.edu
SUMMARY:Novel GABA- and Ornithine Aminotransferase Inactivators and Potential New Treatments for Epilepsy\, Addiction\, Neuropathic Pain\, and Hepatocellular Carcinoma
DESCRIPTION:Abstract: An imbalance in the levels of the inhibitory neurotransmitter g-aminobutyric acid (GABA) and the excitatory neurotransmitter L-glutamate can lead to convulsions. Inhibition of g-aminobutyric acid aminotransferase (GABA-AT)\, the enzyme responsible for the degradation of GABA\, increases brain GABA levels\, which has been shown to produce an anticonvulsant effect. Reduced brain GABA concentration also is a feature of neuropathic pain. A sharp rise in dopamine release is associated with a variety of addictive behaviors. This dopamine release can be attenuated by an increase in GABA; therefore\, inactivation of GABA-AT also has an effect on addictive behavior. Inactivation of a related enzyme\, ornithine aminotransferase (OAT) in hepatocellular carcinoma (HCC) has been shown to slow the growth of this cancer. In this lecture the design and mechanism of some of our GABA-AT inactivators will be discussed and how these compounds led to the design and discovery of CPP-115 and OV329\, potent inactivators of GABA-AT\, which have been found to have excellent pharmacokinetic and pharmacological properties for the potential treatment of epilepsy\, neuropathic pain\, and addiction. An analog related to CPP-115 was identified that does not inactivate GABA-AT but is a potent inactivator of OAT. Enzyme inactivator design and mechanism studies will be discussed\, as well as in vitro and in vivo efficacy and pharmacokinetic results\, toxicology studies\, and a clinical trial with CPP-115.
URL:https://www.chemistry.ucla.edu/seminars/novel-gaba-and-ornithine-aminotransferase-inactivators-and-potential-new-treatments/
CATEGORIES:Organic Colloquium,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210120T160000
DTEND;TZID=America/Los_Angeles:20210120T160000
DTSTAMP:20260615T180327
CREATED:20210106T191623Z
LAST-MODIFIED:20210106T191623Z
UID:13410-1611158400-1611158400@www.chemistry.ucla.edu
SUMMARY:Special Bio-Inorganic Chemistry Seminar
DESCRIPTION:“Chemical and Biological Design Approaches to Controlling Protons\, Electrons\, and Substrates for Sustainable Catalysis”  \nAbstract: The reductive transformation of small molecules into value-added products represents an attractive way to store sustainable energy in chemical bonds. Achieving this efficiently and selectively requires the careful management of not only the substrate and intermediates\, but also the proton and electron equivalents. Both the synthesis of small molecule catalysts and the de novodesign of metalloproteins offer the means to control these multi-component reactions. A commonly observed strategy in biological systems to lower the barrier to reductive protonation of small molecules is concerted proton-electron transfer (CPET). However\, the application of such a strategy to chemical catalysis has been lacking due to the paucity of approaches to generate CPET donors sufficiently reactive to functionalize molecules of interest ranging from N2 to ketones. Here\, I will discuss our discovery that under the protic conditions relevant to nitrogen fixation catalysis that metallocenes can serve as CPET reagents and our subsequent design of functionalized cobaltocenes suitable to electrocatalytic CPET applications. I will then finish by touching on the computational\, de novo design of non-heme iron proteins for O2-activation. These enzymes utilize a co-substrate to selectively generate a reactive metal-oxo intermediate that is useful for both C–H and olefin functionalization reactions. Nonetheless\, such enzymes have been thus far little explored in the context of protein engineering.
URL:https://www.chemistry.ucla.edu/seminars/special-bio-inorganic-chemistry-seminar-3/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210119T130000
DTEND;TZID=America/Los_Angeles:20210119T130000
DTSTAMP:20260615T180327
CREATED:20210113T180558Z
LAST-MODIFIED:20210113T180558Z
UID:13417-1611061200-1611061200@www.chemistry.ucla.edu
SUMMARY:NSF Center for Integrated Catalysis Webinar Series
DESCRIPTION:The NSF Center for Integrated Catalysis is delighted to announce that it will be hosting a monthly webinar series. The next webinar of this series will be held on Tuesday\, January 19th\, 2021 at 1:00 PM.  We are pleased to invite all students\, postdocs\, faculty\, and staff.
URL:https://www.chemistry.ucla.edu/seminars/nsf-center-integrated-catalysis-webinar-series-3/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210115T153000
DTEND;TZID=America/Los_Angeles:20210115T153000
DTSTAMP:20260615T180327
CREATED:20210104T171944Z
LAST-MODIFIED:20210104T171944Z
UID:13398-1610724600-1610724600@www.chemistry.ucla.edu
SUMMARY:Chem 268: Prof. Elizabeth Villa
DESCRIPTION:“Opening Windows into the Cell: Bringing Structure to Cell Biology Using Cryo-electron Tomography”
URL:https://www.chemistry.ucla.edu/seminars/chem-268-prof-elizabeth-villa/
CATEGORIES:Biochemistry,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210114T120000
DTEND;TZID=America/Los_Angeles:20210114T120000
DTSTAMP:20260615T180327
CREATED:20210107T001313Z
LAST-MODIFIED:20210107T001313Z
UID:13413-1610625600-1610625600@www.chemistry.ucla.edu
SUMMARY:Expanding the genetic code - new chemistries in living system
DESCRIPTION:Abstract: Nature uses a limited set of twenty amino acids to synthesize proteins. In recent years it has become possible to site-specifically incorporate designer amino acids with tailored chemical properties into proteins in living cells by reprogramming the genetic code. Together with developments in designing chemical reactions that are applicable to and selective within living systems\, these strategies have begun to have a direct impact on studying biological processes. \nIn this talk I will present our lab’s efforts to expand the genetic code and to endow proteins with novel chemical moieties within their physiological environment. By site-specifically incorporating artificial designer amino acids into proteins\, we have developed tools to image and probe proteins\, to study protein-protein interactions and to re-engineer and manipulate molecular networks and biological pathways in living cells. \nWe envision that these approaches and technologies will enable the study of biological processes that are difficult or impossible to address by more classical methods.
URL:https://www.chemistry.ucla.edu/seminars/expanding-genetic-code-new-chemistries-living-system/
CATEGORIES:Organic Colloquium,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210113T160000
DTEND;TZID=America/Los_Angeles:20210113T160000
DTSTAMP:20260615T180327
CREATED:20210105T015855Z
LAST-MODIFIED:20210105T015855Z
UID:13409-1610553600-1610553600@www.chemistry.ucla.edu
SUMMARY:Special Bio-Inorganic Chemistry Seminar
DESCRIPTION:“Tuning the Reactivity Landscape of Metalloenzymes: From Active Site Modifications to Long-range Dynamic Effects” \nAbstract: Metalloenzymes rely on transition metals within the protein scaffold to perform a wide variety of molecular transformations in biology. Synthetic models of metalloenzyme intermediates\, inspired by the enzyme active site and its secondary coordination sphere\, have provided systems for studying bond-forming/breaking events in well-controlled environments. However\, recent evidence has suggested that the dynamic nature of proteins is intimately linked to enzyme function and activity\, implying a reactivity landscape that is not only dependent on the ground state thermodynamics of the active site\, but also on the long-range protein motions that orient the active site for optimum catalysis. The first part of this presentation will focus on the synthesis and reactivity of high-valent metal-oxo and metal-hydroxo corroles and corrolazines as models for reactive intermediates in Cytochrome P450. The role of electronic structure\, peripheral ligand sterics\, and Lewis acid effects on oxygen atom transfer and hydroxyl radical rebound reactivities were evaluated in the context of how the active site microenvironment tunes the reactivity of heme enzymes. The second part of the presentation will focus on our current efforts on characterizing activity-related protein motions in the non-heme enzyme soybean lipoxygenase (SLO-1). SLO-1 utilizes a well-defined hydrogen tunneling mechanism that is intrinsically dependent on the motions of the protein scaffold. Collectively\, the findings from these research efforts have led to several fundamental insights regarding how reactivity is tuned from the active site and beyond\, providing a possible blueprint for the design of efficient catalysts for biological and industrial applications.
URL:https://www.chemistry.ucla.edu/seminars/special-bio-inorganic-chemistry-seminar-1/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20210111T160000
DTEND;TZID=America/Los_Angeles:20210111T160000
DTSTAMP:20260615T180327
CREATED:20210104T180919Z
LAST-MODIFIED:20210104T180919Z
UID:13406-1610380800-1610380800@www.chemistry.ucla.edu
SUMMARY:Chem 228: Michelle Y. Simmons\, Ph.D.
DESCRIPTION:“Engineering qubits in silicon with atomic precision”
URL:https://www.chemistry.ucla.edu/seminars/chem-228-michelle-y-simmons-phd/
CATEGORIES:Physical Chemistry Seminar,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20201215T130000
DTEND;TZID=America/Los_Angeles:20201215T130000
DTSTAMP:20260615T180327
CREATED:20201203T171431Z
LAST-MODIFIED:20201203T171431Z
UID:13397-1608037200-1608037200@www.chemistry.ucla.edu
SUMMARY:NSF Center for Integrated Catalysis Webinar Series
DESCRIPTION:The NSF Center for Integrated Catalysis is delighted to announce that it will be hosting a monthly webinar series. The Fourth day of this series will be held on Tuesday\, December 15th at 1:00 PM.  We are pleased to invite all students\, postdocs\, faculty\, and staff.
URL:https://www.chemistry.ucla.edu/seminars/nsf-center-integrated-catalysis-webinar-series-2/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20201210T160000
DTEND;TZID=America/Los_Angeles:20201210T160000
DTSTAMP:20260615T180327
CREATED:20201116T215657Z
LAST-MODIFIED:20201116T215657Z
UID:13392-1607616000-1607616000@www.chemistry.ucla.edu
SUMMARY:Harnessing Conformational Dynamics to Engineer New Enzymes: Prof. Lynn Kamerlin\, Uppsala University
DESCRIPTION:Harnessing Conformational Dynamics to Engineer New Enzymes\nUnderstanding how new enzyme functions evolve\, either on existing scaffolds\, or completely de novo on previously non-catalytic scaffolds\, is of great interest both from a fundamental biochemistry perspective\, and from a biotechnological perspective. Several hypotheses have been put forward to rationalize enzyme evolution\, one of which is that their conformational dynamics plays an important role in facilitating the emergence of new enzyme functions.[1-3] My team and I have invested substantial research effort into understanding enzyme multifunctionality in catalytically promiscuous enzymes\,[4-7] as well as the structure-function-dynamics relationships shaping the evolution of new enzyme functions\, in both natural and engineered active sites.[8-12] In this talk\, I will discuss recent progress in this area\, and illustrate how we have engineered conformational dynamics to generate a a de novo active site capable of catalyzing a non-natural reaction\,[9] and then subsequently enhanced this activity using a simple computational approach\, reaching catalytic efficiency comparable to that of naturally occurring enzymes.[13]   \n[1] James & Tawfik\, Trends Biochem. Sci.\, 2003\, 28\, 361. [2] Tokuriki & Tawfik\, Science\, 2009\, 324\, 203. [3] Crean et al.\, J. Am. Chem. Soc.\, 2020\, 142\, 11324. [4] Barrozo et al.\, J. Am. Chem. Soc.\, 2015\, 137\, 9061. [5] Ben-David et al.\, J. Mol. Biol.\, 2015\, 427\, 1359. [6] Blaha-Nelson et al.\, J. Am. Chem. Soc.\, 2017\, 139\, 1155. [7] Purg et al.\, J. Am. Chem. Soc.\, 2017\, 139\, 17533. [8] Ma et al.\, Chem. Sci.\, 2016\, 7\, 1415. [9] Risso et al.\, Nat. Commun.\, 2017\, 8\, 16113. [10] Petrović et al.\, ACS Catal.\, 2017\, 6\, 6188. [11] Baier et al.\, eLife\, 2019\, 8\, e40789. [12] Kaltenbach et al.\, Nat. Chem. Biol.\, 2018\, 14\, 548. [13] Risso et al.\, Chem. Sci. 2020\, 11\, 6134.
URL:https://www.chemistry.ucla.edu/seminars/harnessing-conformational-dynamics-engineer-new-enzymes-prof-lynn-kamerlin-uppsala/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20201210T120000
DTEND;TZID=America/Los_Angeles:20201210T120000
DTSTAMP:20260615T180327
CREATED:20201117T190317Z
LAST-MODIFIED:20201117T190317Z
UID:13394-1607601600-1607601600@www.chemistry.ucla.edu
SUMMARY:Chem 218 Student Exit Seminar: Victoria Basile
DESCRIPTION:“Nanostructured Nickel-Rich Cathode Materials for High-Capacity and Fast-Charging Lithium-Ion Batteries” \nABSTRACT: Fast-charging lithium-ion batteries are desired for use in personal electronics and electric vehicles\, potentially allowing systems to charge devices in minutes rather than hours. Fast-charging can be achieved by nanostructuring battery materials\, which decreases lithium-ion diffusion lengths and can suppress slow\, rate-limiting phase transitions. This method of nanostructuring battery materials to enhance fast-charging performance has been shown in many anode materials. However\, lithium-ion batteries are usually limited by the capacity of their cathodes (< 200 mAh/g). Unfortunately\, fewer fast-charging cathode materials have been identified\, and those that have been suffer from capacity loss upon nanostructuring. Here\, we studied the nickel-rich cathode material LiNi0.80Co0.15Al0.05O2 (NCA)\, which has high-capacity and shows solid-solution behavior without a phase transitions in bulk materials. Because phase transitions do not limit intercalation kinetics in bulk NCA\, materials only need to be nanostructured to decrease lithium-ion diffusion lengths to the point that solid-state diffusion is not rate limiting. Here we demonstrated the use of polymer templating\, combined with sol-gel synthesis\, to produce nanoporous NCA with medium and small particle sizes. We can then study the effect of size on the material’s electrochemical properties. Interestingly\, we found that NCA materials with medium particle sizes perform best at fast rates. Their performance is better than that of bulk materials because of their decreased lithium-ion diffusion lengths\, which allows for fast-charging. NCA materials with medium sized particles also out-perform materials with small particles\, however\, and this is because nickel-rich materials are highly air-sensitive\, and the smaller particles have higher surface areas\, leading to more undesirable reactions with air that produce insulating surface layers that can hinder lithium-ion diffusion at fast rates. These results indicate that the smallest particle sizes are not always optimal and that a balance exists between lithium-ion diffusion distances and surface reactivity for nickel-rich cathode materials.
URL:https://www.chemistry.ucla.edu/seminars/chem-218-student-exit-seminar-victoria-basile/
CATEGORIES:Other,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20201209T163000
DTEND;TZID=America/Los_Angeles:20201209T163000
DTSTAMP:20260615T180327
CREATED:20201007T183210Z
LAST-MODIFIED:20201007T183210Z
UID:13383-1607531400-1607531400@www.chemistry.ucla.edu
SUMMARY:Chem 278: Prof. Michael T. Yeung
DESCRIPTION:“Metallic and Covalent Bonding in Materials: Role in Properties\, Structure\, and Stability” \n Abstract: The search for new ultraincompressible\, superhard materials has been performed largely through trial and error. Despite the difficulties in synthesizing such materials\, interest in this field has blossomed with recent experimental and theoretical results. Such progress has led to the development of superhard metal borides\, ultraincompressible nitrides\, and strong carbides. By studying the origin of strength from previously discovered ultraincompressible\, hard materials\, we hope to gain new insight into this rapidly growing field. In particular\, we propose a focus on bonding and microstructure to understand why some materials are ultraincompressible and superhard.
URL:https://www.chemistry.ucla.edu/seminars/chem-278-prof-michael-t-yeung/
CATEGORIES:Inorganic Chemistry,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20201208T160000
DTEND;TZID=America/Los_Angeles:20201208T160000
DTSTAMP:20260615T180327
CREATED:20200922T223648Z
LAST-MODIFIED:20200922T223648Z
UID:13365-1607443200-1607443200@www.chemistry.ucla.edu
SUMMARY:Midstream Presentation: Keaton Barr
DESCRIPTION:Keaton Barr \nChanfreau Group \n“Transcriptional Roadblocks Protect Against Pervasive Transcription\, and the Regulation of a Manganese Transporter via the Endoribonuclease Rnt1p”
URL:https://www.chemistry.ucla.edu/seminars/midstream-presentation-keaton-barr/
CATEGORIES:Biochemistry,Seminars
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Los_Angeles:20201207T160000
DTEND;TZID=America/Los_Angeles:20201207T160000
DTSTAMP:20260615T180327
CREATED:20200922T231202Z
LAST-MODIFIED:20200922T231202Z
UID:13374-1607356800-1607356800@www.chemistry.ucla.edu
SUMMARY:Chem 228: Prof. Theodore Goodson
DESCRIPTION:
URL:https://www.chemistry.ucla.edu/seminars/chem-228-prof-theodore-goodson/
CATEGORIES:Physical Chemistry Seminar,Seminars
END:VEVENT
END:VCALENDAR