Structure / Interdisciplinary Center for Computer Simulations / Expert Council
Expert Council
The ICCS Expert Council consists of experts in computer simulations and high-performance computing:
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Taras Bryk – first-principles and classical molecular dynamics of simple liquids and metallic melts; ice–water interfaces; and ion hydration processes.
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Taras Patsahan – atomistic and coarse-grained molecular dynamics of simple and molecular systems, polymers, and biomolecules; Monte Carlo simulations of anisotropic particle systems; and machine learning and deep learning methods for studying the structure of protein molecules and their complexes.
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Jaroslav Ilnytskyi – molecular dynamics, Monte Carlo simulations, and mesoscopic approaches to modelling polymer and colloidal systems, liquid-crystalline polymers, polymer brushes, and nanostructured materials.
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Yaroslav Shchur – quantum-chemical calculations and first-principles molecular dynamics of crystals.
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Anrdiy Baumketner – molecular dynamics of peptide and protein folding and aggregation; application of hybrid solvation models for biomolecules; simulation of nanocrystals and organic ligands on their surfaces.
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Maksym Druchok – molecular dynamics of ionic solutions; molecular docking; machine learning and deep learning for the analysis of biomolecular data and the modelling of structural and functional properties of proteins.