CONFORMATIONAL BEHAVIOUR OF SMALL PEPTIDE FRAGMENTS STUDIED BY QUANTUM CHEMICAL METHODS

Call: 17th Open Access Grant Competition
Researcher: Dr Lubomír Rulíšek

Institution: Institute of Organic Chemistry and Biochemistry CAS
Field: Chemistry

 


To what extent does conformational strain in proteins determine their three-dimensional structure? This is a question Lubomír Rulíšek from the Institute of Organic Chemistry and Biochemistry CAS is aiming to answer using the more than 5 million core hours he was awarded. Large-scale quantum chemical calculations coupled with modern solvation methods represent a unique set of ab initio tools to explain the key determinants of biomolecular structure. Understanding the conformational strain in proteins and in their ligands may represent a new and computationally tractable way to significantly deepen our understanding of protein folding and of protein-ligand interactions. The aim of this work is to determine the conformational space of all 400 existing dipeptides and the energy map of the conformers. Based on this large dataset, it is then possible to understand the trends and rules determining the spatial structure of proteins. Apart from the computed data, Lubomír Rulíšek with his colleagues Martin Culka and Tadeáš Kalvoda will perform experimentally-verifiable sets of tests, which shall provide evidence for the proposed hypotheses. The project results shall find their area of application in, for example, the design and development of drugs as well as the design of specific enzyme-based catalysts.



COHESIVE PROPERTIES OF IONIC LIQUIDS FROM FIRST-PRINCIPLES CALCULATIONS

Call: 16th Open Access Grant Competition
Researcher: Dr Ctirad Červinka

Institution: University of Chemistry and Technology Prague
Field: Chemistry

Ctirad Červinka from the University of Chemistry and Technology Prague was awarded more than 1 million core hours for calculations of cohesive properties of ionic liquids. Exhibiting unique properties such as low volatility and boundless structural variability, these ionic liquids posses huge potential for being used in various technologies such as gas capture and smart electrolytes. Broader exploitation of their beneficial characteristics, however, is impeded by their cost as well as insufficient understanding of their physical and chemical properties. Low volatility of ionic liquids, being one of their most valuable properties, is also the principle factor making reliable measurements of their vapor pressures and heat of vaporization extremely difficult. The awarded computational resources will therefore be used to assess the performance of ab initio predictions of sublimation of ionic liquids, aiming to complement or even replace the difficult and hard-to-reproduce vaporization experiments with calculations.