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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
link to own website

Team members

Jakub Polák 
Daniel Ondo (experimental)
Adam Kovalčík (experimental)
Markéta Tomandlová
Denis Zadražil
Vladimír Palivec

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.

Updated: 5.3.2018 12:06, Author: Daniel Ondo

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Information provided by the Department of International Relations and the Department of R&D. Technical support by the Computing Centre.
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