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Použitelnost výpočetních metod kvantové chemie pro studium interakcí v biologických systémech

The theoretical part of the Master´s thesis describes ab initio methods in quantum chemistry and semiempirical methods, which represents a way in overcoming of main disadvantages in ab initio methods (costs, speed). The experimental part was focused on comparison highly accurate CCSD(T) method with used semiempirical methods (AM1, PM3, PM6, and PM7). The data were mostly compared on small model systems with ions, which are an essential part of many biological systems. Furthermore, the applicability of semiempirical methods was examined for the description of intra- and intermolecular hydrogen bonds and van der Waals interactions.

Identiferoai:union.ndltd.org:nusl.cz/oai:invenio.nusl.cz:262663
Date January 2016
CreatorsPLAČKOVÁ, Lydie
Source SetsCzech ETDs
LanguageCzech
Detected LanguageEnglish
Typeinfo:eu-repo/semantics/masterThesis
Rightsinfo:eu-repo/semantics/restrictedAccess

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