Alexander Lyubartsev is a Professor at the Department of Chemistry in Stockholm University, specializing in Molecular Computer Simulations . His research bridges fundamental physical chemistry with applied computational modeling, focusing on biomembranes, DNA-chromatin structures, inorganic surfaces, and multiscale method development. He teaches courses like Physical Chemistry (15 hp) and Chemical Modeling (7.5 hp) , mentoring students in computational approaches for molecular systems. Education: PhD in Molecular Biophysics (1988), St. Petersburg State University Academic Positions: 1988-1992: Researcher, St. Petersburg State University 1993-2001: Research Associate, Stockholm University 2001-2007: Associate Professor, Stockholm University 2007-present: Professor, Stockholm University His research interests center on developing computational methods for molecular systems. Key areas include: Force Field Development : Slipids for lipids, inorganic surfaces (TiO2, ZnO), zeolite interactions Coarse-Grained Modeling : DNA, nucleosome core particles, and multiscale approaches using inverse Monte Carlo Advanced Sampling : Expanded ensemble techniques, metadynamics for free energy calculations Software Development : MDynamix for molecular dynamics, MagiC for coarse-graining The articles reflect his focus on: Modeling G-quadruplex elasticity under variable ionic conditions (2017) Extending Slipids force field to polyunsaturated lipids (2016) Analyzing polyelectrolyte conformational transitions with Monte Carlo methods (2017) Investigating ion-DNA binding specificity through molecular dynamics (2016) Developing transferable potentials for gas adsorption in zeolites (2016) Studying TiO2 nanoparticle wetting mechanisms via ab initio simulations (2016) His methodological contributions include inverse Monte Carlo coarse-graining, systematic force field optimization, and multiscale approaches for chromatin components. The research directly impacts drug design, nanotoxicity modeling, and materials science applications.





