Department Seminar 2025- Prof. Georgios Boulougouris (Department of Molecular Biology and Genetics, Democritus University of Thrace)

Abstract

In this talk, I will present an overview of the methods developed over the years for modeling physical, chemical, and biological systems in the Laboratory of Computational Physical Chemistry at the Molecular Biology and Genetics Department. These methods include:

• Developing Methods Based on First-Principles Statistical Mechanics for Molecular Simulation:

– Atomistic modeling of glass relaxation.

– Estimation of chemical potentials in molecular simulations.

– Estimation of free energies in molecular simulations.

– Enhancement of statistical ensemble averages.

– Determination of molecular accessible surface and inaccessible volume; molecular building tools.

– Modeling drug–protein interactions.

• EROPHILE:

– A geometrical representation framework for statistical mechanics.

• Modeling Stochastic Dynamics:

– Development of the Event Horizon Kinetic Monte Carlo approach, an extension of the Gillespie event-driven algorithm for simulating stochastic systems using Kinetic Monte Carlo.

– Statistical inference of rate constants in stochastic reaction networks by reconstructing the key distributions underlying the Gillespie algorithm.

Speakers Short CV

Georgios Boulougouris is a Chemical Engineer with a doctoral degree from the School of Chemical Engineering at the National Technical University of Athens (NTUA), carried out in collaboration with the National Center for Scientific Research 'Demokritos'. He is an Associate Professor of Chemistry–Physical Chemistry in the Department of Molecular Biology and Genetics at Democritus University of Thrace, as well as Director of the Laboratory of Computational Physical Chemistry in the same department. He has worked as a postdoctoral researcher at several institutions (Atomic and Molecular Physics (AMOLF) in the Netherlands, NCSR 'Demokritos', NTUA), while his research has been funded through fellowships such as the Marie Curie Individual Fellowship and the Marie Curie Reintegration Grant, as well as through participation in national and European programs. His research places particular emphasis on predicting the macroscopic properties of matter starting from the molecular level. This is achieved through the use of molecular simulations, equations of state, and statistical mechanics, aiming to establish and deepen the understanding of the relationship between chemical composition and molecular structure of matter.