Second Science Rendezvous - conference with short introductory talks about scientific topics followed at UCT Prague. The event takes place on Thursday 14th of February from 1 pm in Lecture hall BI.
Scientific topics
| Applied statistics in computational spectroscopy | Ing. Štěpán Sršeň |
| BioMates: from biomass to biofuel | Ing. Miloš Auersvald |
| Chemical robots for targeted drug delivery | Ing. Denisa Lizoňová |
| Chiroptical spectroscopy: insight into molecular structure | Ing. František Králík |
| Electrocoagulation of Microalgae Chlorella | Ing. Simona Lučáková |
| Enhancing the culturability of soil bacteria | Ing. Marco A. López Marín |
| Excited states of coordination compounds | Ing. Martin Pižl |
| Magical effect of transition metals in organic synthesis | Ing. Peter Polák |
| Natural gas - green fuel or just another fossil? | Ing. Tereza Navrátilová |
| Targeting phorbol derivatives toward cancers | Ing. Tomáš Zimmermann |
| Tertiary phosphorus precipitation in wastewater treatment | Ing. Lenka Miklíková |
Annotation
Applied statistics in computational spectroscopy
Ing. Štěpán Sršeň
I will discuss possible applications of machine learning approaches in chemistry, with emphasis on spectroscopic data modelling. One of the directions in our research is quantitative modelling of electronic spectra. Electronic absorption spectra are, for example, important input for rate constants calculations of photochemical reactions. Chemical theory is vital both for interpretation of experimental data and for modelling spectral data for molecules where measurements are difficult. However, it is still not possible to use high-level quantum methods for larger molecules because of their computational demands. We overcome these limitations by using applied statistics such as machine learning.
BioMates: from biomass to biofuel
Ing. Miloš Auersvald
To meet the expected requirements of the proposed EU Renewable Energy Directive for the next decade (RED II), it is necessary to increase the availability of second-generation biofuels. One promising way of doing this involves using mobile ablative fast pyrolysis to transform straw into bio-oil. To obtain suitable feedstock for co-processing in a typical refinery, bio-oil properties need to be upgraded. The main task of our department in BioMates project is the catalyst optimization and subsequent testing of their activity for bio-oil hydrotreatment. We also work on the improvement of analytical methods for detailed characterisation of bio-oil and the products after its upgrading.
Chemical robots for targeted drug delivery
Ing. Denisa Lizoňová
A specific delivery of a drug to the target area leads to an improved effect while minimizing undesired effects to the body. Non-targeted liposomes are nowadays commercially available for the cancer treatment. The effectivity of such system can be significantly increased by adding a targeting moiety, e.g. antibody. The feasibilities of the antibody coupling and other surface modifications of the liposomes in order to increase their accumulation in the tumor will be briefly explained and discussed.
Chiroptical spectroscopy: insight into molecular structure
Ing. František Králík
Chiroptical spectroscopy represents a modern tool for a detailed analysis of chiral molecules in a solution. It has a promising potential in the field of forensic and pharmaceutical analysis as the absolute configuration as well as the 3D structure play a key role in understanding biological activity and mechanism of action of drugs and pharmaceuticals. The Laboratory of Chiroptical Spectroscopy at UCT Prague has employed three most important chiroptical methods: electronic and vibrational circular dichroism and Raman optical activity. Their application in the analysis of chiral drugs and pharmaceuticals will be presented.
Electrocoagulation of Microalgae Chlorella
Ing. Simona Lučáková
This study was focused on harvesting of Chlorella vulgaris, well-known microalga with use in nutrition and health care. Harvesting (separation of cells from a culture medium) is an important part of the production process. It was estimated that 30 % of the production costs is the cost of biomass separation. One of the possible ways of decreasing harvesting costs is pre‑concentration of microalgae suspension by electrocoagulation followed by one of common separation methods (e.g. sedimentation or flotation). The principle of this method is forming well-sedimenting aggregates called flocks, which are easy to separate from the cultivation medium.
Enhancing the culturability of soil bacteria
Ing. Marco A. López Marín
According to estimations, only around 1% of the microorganisms of Earth are culturable. Several strategies have been employed to improve cultivation, among which are the use of growth-promoting factors. Micrococcus luteus secretes a growth-promoting factor called Resuscitation Promoting Factor (Rpf), which helps resuscitate cells from dormancy. A method for extracting and culturing soil bacteria using Rpf from M. luteus supernatant (SRpf) is proposed, aiming to increase bacterial diversity observed on solid media. The goal of this approach is to allow more members of the soil community to be cultured, among them possibly as-yet-uncultured bacteria playing important degradative roles in the environment.
Excited states of coordination compounds
Ing. Martin Pižl
Excited states (ES) of diverse compounds are studied for their photophysical characterization and application in catalysis, solar cells, electron pathways in proteins and activation of small molecules (CO2). Transition metal complexes are widely used for these studies in electronically ES. Description of electronic states of molecules is achieved by time-resolved infrared spectroscopy. However, vibrational ES is significant tool to study anharmonic and solvent effects. Vibrational energy relaxation in ground and electronically excited states is studied by 2-dimensional infrared spectroscopy and transient 2-dimensional infrared spectroscopy, respectively. ES characterization will be demonstrated on examples of Re, Ru and Ir complexes and modified azurin.
Magical effect of transition metals in organic synthesis
Ing. Peter Polák
Synthetic organic chemistry has been revolutionized by the invention of transition metal-catalyzed cross-coupling reactions where two organic fragments are joined together with the aid of a metal catalyst. One of the fragments must contain a leaving group, usually a halogen atom but other types of leaving groups are known e.g. sulfonates, carbamates, esters, ethers or hydrogen atom. Research interest in our laboratory is focused on cross-coupling reactions where phosphate group serves as a leaving group. We have successfully applied cross-coupling reactions of phosphates for the synthesis of biologically active tetrasubstituted alkenes and polysubstituted indoles, polythiophenes for organic semiconductors and synthesis of valuable [n]dendalenes.
Natural gas - green fuel or just another fossil?
Ing. Tereza Navrátilová
Natural gas is a fossil fuel but apart from any other fossil resources it does not produce ash or any other solid particles during combustion and has the lowest level of carbon dioxide on one unit of released energy. It is commonly used for heating households, powerhouses and public transport. Our research pursues the use of compressed natural gas in public transport but mainly focuses on the issues of its storage in containers filled with solid adsorbents.
Targeting phorbol derivatives toward cancers
Ing. Tomáš Zimmermann
Phorbol esters are natural products with biological activity such as proinflammatory, proapoptotic, tumor promoting and causing increase in cytosolic Ca2+. Phorbol esters activity takes place via activation of protein kinase C (PKC).
PKC plays significant role in several important cell signal transduction pathways. The biological effect seems to be strongly affected by which PKC isozyme is activated.
We developed phorbol ester prodrugs so that we can maximize the proapoptotic effect and minimize side effects. We used peptides that are specifically cleaved in cancer tissue which were previously utilized with success after being coupled to natural cytotoxin thapsigargin.
Tertiary phosphorus precipitation in wastewater treatment
Ing. Lenka Miklíková
Our Scientific Work Group is engaged in research of removal residual phosphorus from the effluent of urban wastewater treatment plants. Phosphorus, as the one of the nutrients, triggers vigorous growth of cyanobacteriae, reduces dissolved oxygen content, suffocates fish populations, and complicates water purification. Therefore, the attention should be drawn to this problem and pay much attention to develop new or improve the available wastewater treatment methods to remove this pollutant from a waste water and to work towards improved ecology of the water environment to the greatest extent. The aim of our work is to assess and design a new environmental technology for an urban wastewater treatment plants that would help to reduce the phosphorus in environment. The technology consists of tertiary phosphorus precipitation and separation of precipitate with membrane filtration.