A5057855456- Protein Structure and Dynamics
- Enzyme Structure and Function
- Hemoglobin structure and function
- Origins and Evolution of Life
- Advanced Chemical Physics Studies
- RNA and protein synthesis mechanisms
- Metal-Catalyzed Oxygenation Mechanisms
- Electron Spin Resonance Studies
- Vitamin C and Antioxidants Research
- Molecular Spectroscopy and Structure
- Silk-based biomaterials and applications
- Scientific Research and Discoveries
- Computational Drug Discovery Methods
- Metal complexes synthesis and properties
- DNA and Nucleic Acid Chemistry
- Protein Interaction Studies and Fluorescence Analysis
- Botanical Research and Chemistry
- Magnetic and Electromagnetic Effects
- Supramolecular Self-Assembly in Materials
- Neonatal Health and Biochemistry
Poznań University of Technology
2019-2023
Institute of Computer Science
2020-2023
Babeș-Bolyai University
2012-2021
In silico prediction is a well-established approach to derive general shape of an RNA molecule based on its sequence or secondary structure. This paper reports analysis the stereochemical quality three-dimensional models predicted using dedicated computer programs. The stereochemistry 1052 3D structures, including 1030 by fully automated and human-guided approaches within 22 RNA-Puzzles challenges reference analyzed. evaluation standards that Protein Data Bank requires from deposited...
The catalytic effects of complex minerals or meteorites are often mentioned as important factors for the origins life. To assess possible role nanoconfinement within a catalyst consisting montmorillonite (MMT) and impact local electric field on formation efficiency simple hypothetical precursors nucleic acid bases amino acids, we performed ab initio Car–Parrinello molecular dynamics simulations. We prepared four condensed-phase systems corresponding to previously suggested prototypes...
Abstract Glycine is considered to be crucial in the formation of proteins and prebiotic substances. Nevertheless, mechanism spontaneous glycine under Earth conditions or within interstellar medium (ISM) remains a topic debate, given changing geochemical environment over Earth’s history difficulty detecting it ISM. Yet believed that its could possible water-rich ice. In this study, using molecular dynamics (MD) simulations at ab initio level theory enhanced with modern free energy...
The non-heme diiron protein hemerythrin (Hr) has been considered as a possible alternative for semi-artificial oxygen carriers ("blood substitutes").Studies on the stability of its octameric structure have attempted by attaching spin labels to analyze electron paramagnetic spectroscopy (ESR) signals.Reported here are molecular dynamics results Hr bound with 1-oxyl-2,2,5,5-tetramethylpyrroline-3methyl (MTSSL) at Cys51 position.Our show that Hr-MTSSL complex is less stable than native...
Abstract In silico prediction is a well-established approach to derive general shape of an RNA molecule based on its sequence or secondary structure. This paper reports analysis the stereochemical quality three-dimensional models predicted using dedicated computer programs. The stereochemistry 1,052 3D structures, including 1,030 by fully automated and human-guided approaches within 22 RNA-Puzzles challenges reference analysed. evaluation standards that Protein Data Bank requires from...
Abstract In the last decade of research in origins life, there has been an increase interest on theoretical molecular modeling methods aimed to improve accuracy and speed algorithms that solve mechanics chemical reactions matter. Research scenarios prebiotic chemistry also advanced. The presented work attempts discuss latest computational techniques trends implemented so far. Although it is difficult cover full extent current publications, we tried orient reader into modern tendencies...