Areas: computational chemistry, molecular modeling, molecular graphics, adsorption measurements, surface plasmon resonance refractometry (SPR)
(2008 – 2009) Cyclic voltammetry (Electrochemistry of semiconductor thermoelectric materials, modeling of the semiconductor polymers (polipyrrole) with semiempirical quantum chemistry methods)
(2010 – 2011) Calculation of metal complexes with semiempirical quantum chemistry methods, molecular docking calculations, study of host-guest complexes. Stability measurement of metal complexes.
(2011 – 2013) Adsorption measurement with Surface Plasmon Resonance (SPR) refractometry methods. Adsorption of small, drug like molecules on peptide monolayers. Protein shape reconstruction and structure fitting to Small Angle X-ray Scattering (SAXS) curves. Calculating cyclodextrine derivatives and host-guest complexes with semiempirical quantum chemistry methods. Calculating local shell water solvation model with Density Functional Theory (DFT) methods combined with implicit solvent models. Benchmarking DFT geometries with Coupled Cluster (CC) theory geometries.
(2014 - 2015) Virtual screening of cyclodextrine complexes. Fitting experimental adsorption isotherms with molecular docking data. Modeling adsorption isotherms, calculation of drug-like molecule adsorption on peptide molecules.
(01.04.2015. - 30.06.2015.) Professional Internship, University of Cambridge, Department of Chemistry, Wales Group, UK