UCLA Department of Chemistry and Biochemistry : UCLA Portal

Website:

Anastassia Alexandrova's Home Page.

Work Email Address:

alexandrova@chem.ucla.edu

Work Phone Number:

(203)432-6068

Assistant Professor
Biophysics and Structural Biology, Chemistry and Biochemistry, Nanoscience and Materials, Theoretical Chemistry, Physical Chemistry

A Short Biography:

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.

Research Interest:

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.

Publications:

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: 497.

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: 15907.

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.

Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. Cu₃C₄^- - a New Sandwich Molecule with Two Revolving C₂^2- Units, J. Phys. Chem. A (Featured on the Cover), 2005; 109: 562.

Alexandrova, A. N.; Boldyrev, A. I. Search for the Li_x^0/+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: 566.

Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I. Flattening the B₆H₆^2- Octahedron. Ab Initio Prediction of the New Family of Planar All-Boron Aromatic Molecules, J. Am. Chem. Soc. Communication, 2003; 125: 10786.