California NanoSystems Institute
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Anastassia Alexandrova, Ph.D.

Assistant Professor, Chemistry and Biochemistry, Physical Chemistry
Member, California NanoSystems Institute

Ph.D., Utah State University, 2005
M.S., Saratov University, Russia, 2001
B.S., Saratov University, Russia, 1998

Honors and Awards:
2011 DARPA Young Investigator Award
2011 American Chemical Society YCC Leadership Development Award
2008 American Cancer Society Postdoctoral Fellowship
2005 Utah State University Robins Award: Graduate Research Assistant of the Year
2005 The Excellence Award of the Chemical Computing Group of the American Chemical Society
2004 USU School of Graduate Studies Dissertation Fellowship
2004 Claude E. ZoBell Scholarship
2000 M.S. Honor Diploma (Summa cum laude)
2000 Winner of the Russian Regional Student Olympiad in Chemistry
1997 The Scholarship of the Government of Russian Federation for outstanding scientific and academic achievements

Contact Information:
Email Address:
Work Email Address:
Laboratory Address: Student Office: Young Hall 3051
Mailing Address: 607 Charles E. Young Drive East, Box 951569
Los Angeles, CA 90095
Work Address: Department of Chemistry and Biochemistry
607 Charles E Young Dr East / Young Hall 2077B
University of California, Los Angeles, CA 90095
Home Page:
Work Phone Number: (310)825-3769
Lab Number: (310) 206-3215 Student Office
Research Interests:

The principal effort of our research program is on computational design and multi-scale description of new materials, starting from the electronic structure, and building up to the molecular and nano-levels. Specifically, we have two major focuses: novel artificial metallo-enzymes and metallo-cluster-enzymes based on physiological and non-physiological transition metals and main group elements; and bio-mimetic doped catalytic surfaces. This ambitious pursuit requires simulations of systems in their entirety, and we develop the necessary methodology and algorithms. On the macro-scale, modeling entails mixed quantum mechanical (QM) and molecular mechanical (MM) treatments, sometimes in conjunction with statistically averaged, ensemble descriptions. On the atomic scale, the interplay between molecular structure and underlying electronic structure is in question, further calling for advancements in the general theory of chemical bonding, and tools for the unbiased search for the most stable structural forms and transition states. We collaborate with experimental laboratories in molecular biology, surface science, and spectroscopy. Ideologically, this research program is directed toward solving medicinal and energy-related problems facing humankind, and it is facilitated by these outlined methodological and fundamental advancements.

Selected Publications:

Alexandrova AN, Boldyrev AI, Li X, Sarkas HW, Hendricks JH, Arnold ST, Bowen KH, Lithium cluster anions: photoelectron spectroscopy and ab initio calculations, J Chem Phys, 2011, 134 (4), 044322.
Shirvanyants D, Alexandrova AN, Dokholyan NV, Rigid substructure search, Bioinformatics, 2011, 27 (9), 1327-9.
Alexandrova AN, H·(H2O)n clusters: microsolvation of the hydrogen atom via molecular ab initio gradient embedded genetic algorithm (GEGA), J Phys Chem A, 2010, 114 (48), 12591-9.
Alexandrova AN, Tully JC, Granucci G, Photochemistry of DNA fragments via semiclassical nonadiabatic dynamics, J Phys Chem B, 2010, 114 (37), 12116-28.
Alexandrova AN, Promiscuous DNA alkyladenine glycosylase dramatically favors a bound lesion over undamaged adenine, Biophys Chem, 2010, 152 (1-3), 118-27.
Alexandrova, A. N.; Jorgesen, W. L., Origin of the Activity Drop with the E50D Variant of Catalytic Antibody 34E4 for Kemp Elimination, J. Phys. Chem. B, 2009, 113 (2), 497-504.
Alexandrova, A. N.; Roethlisberger, D.; Baker, D.; Jorgesen, W. L.; , Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination, J. Am. Chem. Soc, 2008, 130 (47), 15907-15.
Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S., All-Boron Aromatic Clusters as Potential New Inorganic Ligands and Building Blocks in Chemistry, Coord. Chem. Rev, 2006, 250, 2811-66.
Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S., Cu3C4- - a New Sandwich Molecule with Two Revolving C22- Units, J. Phys. Chem. A (Featured on the Cover), 2005, 109 (4), 562-70.
Alexandrova, A. N.; Boldyrev, A. I., Search for the Lix0/+1/-1 Lowest Energy Structures Using ab initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical Bonding in the Lithium Clusters, J. Chem. Theory Comput, 2005, 1 (4), 566-80.
Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I., Flattening the B6H62- Octahedron. Ab Initio Prediction of the New Family of Planar All-Boron Aromatic Molecules, J. Am. Chem. Soc, 2003, 125 (36), 10786-7.
Zhai HJ, Alexandrova AN, Birch KA, Boldyrev AI, Wang LS, Hepta- and Octacoordinate Boron in Molecular Wheels of Eight- and Nine-Atom Boron Clusters: Observation and Confirmation, Angew. Chem. Int. Ed, 2003, 42 (48), 6004-8.
Alexandrova Anastassia N, Boldyrev Alexander I, Li Xiang, Sarkas Harry W, Hendricks Jay H, Arnold Susan T, Bowen Kit H, Lithium cluster anions: photoelectron spectroscopy and ab initio calculations, The Journal of chemical physics, 2011, 134 (4), 044322.
Zhang Jin, Sergeeva Alina P, Sparta Manuel, Alexandrova Anastassia N, B13+ : a photodriven molecular Wankel engine, Angewandte Chemie (International ed. in English), 2012, 51 (34), 8512-5.
Sparta Manuel, Alexandrova Anastassia N, How metal substitution affects the enzymatic activity of catechol-o-methyltransferase, PloS one, 2012, 7 (10), e47172.
Sparta Manuel, Valdez Crystal E, Alexandrova Anastassia N, Metal-Dependent Activity of Fe and Ni Acireductone Dioxygenases: How Two Electrons Reroute the Catalytic Pathway, Journal of molecular biology, 2013.
Schmidt Nathan W, Lis Michael, Zhao Kun, Lai Ghee Hwee, Alexandrova Anastassia N, Tew Gregory N, Wong Gerard C L, Molecular basis for nanoscopic membrane curvature generation from quantum mechanical models and synthetic transporter sequences, Journal of the American Chemical Society, 2012, 134 (46), 19207-16.
Sparta Manuel, Shirvanyants David, Ding Feng, Dokholyan Nikolay V, Alexandrova Anastassia N, Hybrid dynamics simulation engine for metalloproteins, Biophysical journal, 2012, 103 (4), 767-76.