Doktorské studium

Studijní obor Strukturní biologie

Název práce: Partial atomic charges – a clue to predict chemical and biological behaviour of biomacromolecules

Školitel: prof. RNDr. Jaroslav Koča, DrSc.

Oficiální zadání:

Nowadays, large amount of structural data about biomacromolecules is available and the number of resolved structures is growing rapidly. This information provides us a great opportunity to analyse the data and to reach a key biological information. Partial atomic charges belong to very promising molecular characteristics. They describe the distribution of electron density in a molecule, and, therefore, they provide clues regarding the chemical and biological behaviour of molecules. Thanks to advanced computational approaches, they can became available also for large and extra-large biomacromolecules. As they belong to biomacromolecular chemical characteristics, they can consequently be very helpful in revealing biological implications. For example, they can serve for a prediction of point mutations effect, for understanding allostery and other biomacromolecular activation mechanisms, sometimes processes that are very difficult to access by experimental approaches.

The thesis will focus on two challenges. First is development a methodology to calculate atomic charges in biomacromolecular systems in a reasonable time and with a reasonable accuracy, and second is application of atomic charges on revealing selected biological problems where such biomacromolecules are involved.



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