Modeling of Biomolecular Systems

Research

Our research endeavors are centered on the theoretical modeling of the structural, dynamical, spectroscopic, and thermochemical properties of complex molecular systems. We employ advanced computational techniques, including electronic structure calculations, molecular dynamics simulations, and hybrid QM/MM methodologies. These approaches enable precise predictions of a broad spectrum of molecular electronic properties for large molecular systems comprising thousands to tens of thousands of atoms. Additionally, we utilize an integrated approach that combines molecular dynamics simulations with QM/MM methods to account for finite-temperature dynamics and its effects on the electronic properties of the molecular systems under investigation.

Our current focus is on the modeling of the structural and spectroscopic NMR properties of second- and third-generation ionic liquids, aiming to elucidate the molecular mechanisms underlying their observed bioactivity. We examine the distinctive nanostructural organization of these ionic liquids and explore how they influence the properties and behavior of biomolecules. Furthermore, we model the structural and EPR properties of metal-organic frameworks, the thermodynamic properties of drug-like molecules, and the structural and NMR properties of biomolecules encapsulated in supramolecular cavitands. These efforts are often pursued in close collaboration with both domestic and international research partners.

Collaborations

Prof. F. Mocci (University of Cagliari, Italy)

Prof. Aa. Laaksonen (Stockholm University, Sweden)

Prof. A. Cedillo (UAM-Iztapalapa, Mexico)

Prof. M. Šimėnas (Vilnius University, Lithuania)

Dr. V. Klimavičius (Vilnius University, Lithuania)

Prof. E. Orentas (Vilnius University, Lithuania)

Scientific grants

Researcher group grant from the Research Council of Lithuania “Modelling of structural and spectroscopic NMR properties of bio-active ionic-liquid materials”, no. S-MIP-22-74, 2022-2025.

For students

Graduate and undergraduate students, including guest students at Vilnius University, are warmly encouraged to join our research group to work on their term papers and final theses. Students will engage in addressing significant biophysical and biochemical challenges through the application of advanced scientific computations, employing state-of-the-art molecular modeling techniques. These projects will utilize high-performance supercomputing facilities to ensure rigorous and efficient computations.