Theoretical Description of Carbohydrate-Aromatic CH-pi Interactions Additive Properties via DFT and Ab Initio Calculations

KOZMON, Stanislav, Radek MATUŠKA, Vojtěch SPIWOK and Jaroslav KOČA. Theoretical Description of Carbohydrate-Aromatic CH-pi Interactions Additive Properties via DFT and Ab Initio Calculations. In X-Discussions in Structural Molecular Biology, Nové Hrady 2012. 2012.

Basic information

• Original name: Theoretical Description of Carbohydrate-Aromatic CH-pi Interactions Additive Properties via DFT and Ab Initio Calculations
• Authors: KOZMON, Stanislav (703 Slovakia, belonging to the institution), Radek MATUŠKA (203 Czech Republic, belonging to the institution), Vojtěch SPIWOK (203 Czech Republic, belonging to the institution) and Jaroslav KOČA (203 Czech Republic, guarantor, belonging to the institution).
• Edition: X-Discussions in Structural Molecular Biology, Nové Hrady 2012, 2012.

Other information

• Original language: English
• Type of outcome: Conference abstract
• Field of Study: 10600 1.6 Biological sciences
• Country of publisher: Czech Republic
• Confidentiality degree: is not subject to a state or trade secret
• RIV identification code: RIV/00216224:14310/12:00058657
• Organization unit: Faculty of Science
• Keywords in English: Dispersion interaction carbohydrates CH-pi interaction benzene naphtalene

Abstract

Introduced computational study aims to describe the degree of additivity of the CH-pi interaction analyzing the interaction energy of carbohydrate-benzene complexes with monodentate (one CH-pi contact) and bidentate (two CH-pi contacts) carbohydrate-naphtalene complexes. The analysis unravels that the CH-pi is not completely additive, because the interaction energy of bidentate complexes is higher (the interaction is weaker) than the sum of interaction energies of two corresponding monodentate complexes. However, deeper analysis discovers certain measurable degree of additivity. More precisely, the interaction energy of bidentate complex is 2/3 of the sum of interaction energies of appropriate monodentate complexes. Similarly, the interaction energy value for bidentante carbohydrate-naphtalene complexes is comparable to 4/5 of the sum of interaction energies of corresponding carbohydrate-benzene complexes. This study also serves as illustration that DFT-D methods describe CH-pi interactions in qualitatively similar manner as more computationally demanding CCSD(T)/CBS method. Based on both performed studies, we may state that DFT-D approach may be utilized for computational treatment of larger complexes of biological interest, where CH-pi dispersion interactions play non-negligible role.

Links

• CZ.1.05/1.1.00/02.0068, interní kód MU: Name: CEITEC - středoevropský technologický institut (Acronym: CEITEC)

Investor: Ministry of Education, Youth and Sports of the CR, CEITEC - Central European Institute of Technology, 1.1 European Centres of Excellence

• GD301/09/H004, research and development project: Name: Molekulární a strukturní biologie vybraných cytostatik. Od mechanistických studií k chemoterapii rakoviny

Investor: Czech Science Foundation

• MSM0021622413, plan (intention): Name: Proteiny v metabolismu a při interakci organismů s prostředím

Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment

• 2SGA2747, interní kód MU: Name: Saccharide - protein dispersion interactions involved in the bacterial recognition processes (Acronym: SaProDI)

Investor: South-Moravian Region, Incoming grants