Alexandrova, Anastassia N. - University of California, Los Angeles

个人简介

Dr. Alexandrova obtained a B.S./M.S. Diploma in chemistry from Saratov University, Russia. Then, she briefly was a researcher at Vernadskii Institute of the Russian Academy of Sciences in Moscow, Russia. She obtained her Ph.D. in theoretical physical chemistry from Utah State University with Professor Alexander Boldyrev. Her doctoral work was on novel small inorganic clusters and development of general theory of chemical bonding. She was a Postdoctoral Associate in computational biochemistry at Yale University, with Professor William Jorgensen, and then an American Cancer Society Postdoctoral Fellow in biophysics with Professor John Tully, also at Yale. She joined the UCLA faculty in 2009. The focus of her laboratory is computational and theoretical design and multi-scale description of new materials.

研究领域

The principal effort of our research program is the design of new functional materials (heterogeneous catalysts, artificial metalloenzymes, alloys, quantum materials, qubits), guided by insights into electronic structure and chemical bonding. Since we are interested in materials' functions, we model materials and interfaces in a maximally realistic way, often playing with ensembles of many metastable states of the system emerging only in conditions of practical use. This is particularly prominent in heterogeneous catalysis on highly dynamic interfaces, where we introduced a new paradigm of ensembles of many states of the catalyst governing the show, resulting in a breakdown of quite a few rules of catalysis. We develop the necessary multi-scale modelling methods, which combine quantum mechanics, statistical mechanics, sometimes empirical approaches, and are powered by algorithms of artificial intellegence and machine learning. Both applied and method-development efforts are prominent in the group, and we are a warm home for students of many different backgrounds, from chemistry and biochemistry, to physics, computer science, and applied mathematics. We collaborate with experimental laboratories in catalysis, surface science, spectroscopy, and molecular biology.

近期论文

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Lavroff, R. H.; Pennington, D. L.; Hua, A. S.; Li, B. Y.; Williams, J. A.; Alexandrova, A. N. Recent Innovations in Solid-State and Molecular Qubits for Quantum Information Applications. 2021 J. Phys. Chem. A/B/C/Lett., Introduction to ACS Virtual Issue. Accepted. Guo, H.; Poths, P.; Sautet, P.; Alexandrova, A. N. Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality. 2021, submitted. Li, G.; Poths, P.; Masubuchi, T.; Alexandrova, A. N.; Anderson, S. L. Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-nano Cluster Catalyst. 2021, submitted. Poths, P.; Sun, G.; Sautet, P.; Alexandrova, A. N. Interpreting operando XANES of supported Cu and CuPd clusters in conditions of oxidative dehydrogenation of propane: dynamic changes in composition and size. 2021, submitted. Alexandrova, A. N.; Hartland, G. V. Revising Manuscripts: Trying to Make Everyone Happy. 2021, J. Phys. Chem. A/B/C, DOI: 10.1021/acs.jpca.1c07066, 10.1021/acs.jpcb.1c07067, 10.1021/acs.jpcc.1c07068. Alexandrova, A. N.; Hartland, G. V. The Art of Reviewing Manuscripts. Viewpoint. 2021, J. Phys. Chem. A/B/C, DOI: 10.1021/acs.jpca.1c06146, 10.1021/acs.jpcb.1c06147, 10.1021/acs.jpcc.1c06148. Alexandrova, A. N.; Hartland, G. V. Suggesting Reviewers to Improve Your Manuscript. Viewpoint. 2021, J. Phys. Chem. A/B/C, DOI: 10.1021/acs.jpca.1c05521, 10.1021/acs.jpcb.1c05522, 10.1021/acs.jpcc.1c05523. Bím, D.; Navráti, M.; Gutten, O.; Konvalinka, J.; Kutil, Z.; Navráti, V.; Alexandrova A. N.; Barinka, C.; Rulisek, L. Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II. 2021, submitted. Reilley, D. J.; Arraf, Z.; Alexandrova, A. N. Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β. 2021 J. Phys. Chem. B., accepted. Hennefarth, M. R.; Alexandrova, A. N. Advances in Optimizing Enzyme Electrostatic Preorganization. 2021, Curr. Opin. Struct. Biol., accepted. Bím, D.; Alexandrova, A. N. Electrostatic Regulation of Blue Copper Sites. 2021, Chem. Sci., accepted. Deng, J.; Lin, S-.C.; Fuller, J. T.; Zandkarimi, B.; Chen, H. M.; Alexandrova, A. N.; Liu, C. Electrocatalytic Methane Functionalization with d0 Early Transition Metals at Ambient Condition. 2021, Angew. Chem. Int. Ed., accepted. Vargas, S.; Hennefarth, M. R.; Liu, Z.; Alexandrova, A. N. Machine Learning to Predict Reaction Barriers from the Reactant State Electron Density. 2021, J. Chem. Theor. Comput., accepted. Hassan, I.; Fuller, J. T.; Dippon, V.; Ta, A.; Danneman, M.; McNaughton, B.; Alexandrova, A. N.; Rovis, T. Improved Rh(III)-Catalysis by Through-Space Interactions via the Secondary Coordination Sphere of an Artificial Metalloenzyme, 2021, submitted. Dickerson, C. E.; Guo, H.; Zhu, G.; Hudson, E. R.; Caram, J. R.; Campbell, W. C.; Alexandrova, A. N. Optical Cycling Functionalization of Arenes, 2021, J. Phys. Chem. Lett., 12, 3989-3995. Download Shumilov, K. D.; Mehmedovic, Z.; Yin, H.; Poths, P.; Nuryyeva, S.; Liepuoniute, I.; Jang, C.; Alexandrova, A. N. Understanding hardness of doped WB4.2. 2021, J. Phys. Chem. C, 125, 9486-9496. Download Urwin, D. J.; Alexandrova, A. N. Regularization of Least Squares Problems in CHARMM Parameter Optimization by Truncated Singular Value Decompositions. 2021, J. Chem. Phys., 154, 184101. Download Reilley, D. J.; Wang, J.; Dokholyan, N. V.; Alexandrova, A. N. Titr-DMD - A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework. 2021, J. Chem. Theor. Comput., accepted. Mehta, R.; Rivera, D. D.; Reilley, D. J.; Thomas, P. W.; Hinojosa, A.; Tan, D.; Stewart, A. C.; Crowder, M. W.; Alexandrova, A. N.; Fast, W.; Que E. L. Visualizing the dynamic metallation state of NDM-1 in bacteria using a reversible fluorescent probe. 2021, J. Am. Chem. Soc., accepted. Download Bím, D.; Alexandrova, A. N. Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity. 2021 ACS Catal.,11, 6534-6546. Download, ChemRxiv