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Computer modeling of complex systems


Head of the group

RNDr. Mgr. Jan Heyda, Ph.D
b jan.heyda@vscht.cz
e +420 22044 4297

Team members

Kuhan Chandru (junior researcher - ChemJets)
Jakub Polák 
Daniel Ondo (experimental)
Adam Kovalčík (experimental)
Denis Zadražil
Martin Melčák
Emil Pavelka

Research topic

In terms of computer simulations, we study the behavior of biomolecules in aqueous solutions, their thermodynamics and kinetics, action of salts and osmolytes. Grounded in the knowledge of molecular interactions we can rationalize the stability of protein native state, determine the solubility, or quantify the electrophoretic mobility. Moreover, for fast qualitative description of polymer and protein thermodynamics, we can determine in silico key parameters, which are further applied in thermodynamic models. Our approach is based on defining system key properties, applying an simulation protocol of optimal sampling efficiency, and finally evaluate the target property via statistical analysis of simulation data.

Website of Laboratory of modeling of complex systems

link to own website (in English)

Updated: 5.9.2018 13:56, Author: Daniel Ondo

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