Assistant Professor, Hunter College; Fellow, Nanoscience Initiative, ASRC
The research interest at Marianski lab at Hunter College CUNY ranges from a single bond formation under applied mechanical force to noncovalent interactions between the most complex biomolecules in biology. The tools of computational chemistry that we apply to investigate these problems are tailored to their specific demands. For instance, investigating a bond formation process necessitates methods that explicitly consider the molecular electronic structure, such as Density Functional Theory (DFT). On the other end of the spectrum, understanding recognition between large biomolecules, such as binding of synthetic carbohydrate receptors to a glycan portion of a protein, merits methods of classical molecular simulations. Finally, some other problems, such as glycosidic reactions in an enzymatic center under mechanical stress, will require both quantum and classical approaches merged in a QM/MM scheme.
Specifically, our research is focused around five main areas, three of which are connected by the theme of carbohydrates: 1) Mechanochemistry: Altering chemical reactions with a mechanical force; 2) Glycosylation: Improving stereocontrol of a glycosylation reaction; 3) Glycoanalysis: Understanding structure-function relationship in glycans; 4) Site-specific biolabeling: Designing new generation of site-specific labels of IgGs; and 5) Antivirals: Exploiting glycans as a target for novel antivirals.
Focus Area 2, Focus Area 4