Name and Surname of the Supervisor: Audrius Laurynėnas
Institution (Company), Department: Vilnius University, Life Sciences Center, Institute of Biochemistry, Department of Bioanalysis
Preliminary Topic: Investigation of Enzymatic Reactions Using Reactive Force Field Molecular Dynamics.
Short Description of the Internship Work (in English): During the internship, the student will investigate enzymatic reaction mechanisms using reactive force field molecular dynamics (ReaxFF) simulations. The main objective is to study bond formation and bond breaking processes within enzyme active sites, analyze reaction pathways at the atomic level, and assess the influence of structural and dynamical factors on catalytic activity.
The student will gain experience with molecular modeling and simulation techniques, prepare computational models, perform simulations on high-performance computing systems, and analyze and interpret simulation results. The internship will provide training in computational chemistry, scientific data analysis, and research methodology.
Qualification Requirements (Degree): BSc, MSc
Application Deadline: 2026-09-01
Additional Comments: For undergraduate students who are not in their final year and for Master's students. Python scripting skills and knowledge of organic and quantum chemistry are required.