A5055989849- Origins and Evolution of Life
- Protein Structure and Dynamics
- RNA and protein synthesis mechanisms
- Machine Learning in Materials Science
- Spectroscopy and Chemometric Analyses
- Advanced Chemical Sensor Technologies
- Enzyme Structure and Function
- Spectroscopy and Quantum Chemical Studies
- Chemistry and Chemical Engineering
- CRISPR and Genetic Engineering
- Computational Drug Discovery Methods
- Bacteriophages and microbial interactions
- Organometallic Complex Synthesis and Catalysis
- Metal complexes synthesis and properties
- Neuroethics, Human Enhancement, Biomedical Innovations
- Biotechnology and Related Fields
- Bioeconomy and Sustainability Development
- Magnetism in coordination complexes
- Sirtuins and Resveratrol in Medicine
Ludwig-Maximilians-Universität München
2019-2022
Massey University
2017
Abstract For the emergence of life, abiotic synthesis RNA from its monomers is a central step. We found that in alkaline, drying conditions bulk and at heated air‐water interfaces, 2′,3′‐cyclic nucleotides oligomerised without additional catalyst, forming up to 10‐mers within day. The oligomerisation proceeded pH range 7–12, temperatures between 40–80 °C was marginally enhanced by K + ions. Among canonical ribonucleotides, cGMP most efficiently. Quantification performed using HPLC coupled...
Sirtuin 5 is a class III histone deacetylase that, unlike its classification, mainly catalyzes desuccinylation and demanoylation reactions. It an interesting drug target that we use here to test new ideas for calculating reaction pathways of large molecular systems such as enzymes. A major issue with most schemes (e.g., adiabatic mapping) the resulting activation barrier height heavily depends on chosen educt conformation. This makes selection initial structure decisive success...
The nanoreactor approach first introduced by the group of Martı́nez [Wang et al. Nat. Chem.2014,6, 1044-1048] has recently attracted much attention because its ability to accelerate discovery reaction pathways. Here, we provide a comprehensive study various simulation parameters and present an alternative implementation for reactivity-enhancing spherical constraint function, as well detection events. In this context, fully automated postsimulation evaluation procedure based on RDKit NetworkX...
The stability and bonding in dinuclear group 11 metal complexes (M = Au, Ag, Cu) their +2 oxidation state has been investigated by quantum chemical methods. Two model were selected as representatives of different situations the M(II) complexes, a direct metal-metal bond between two ligand stabilized monomers ligand-mediated bridged dimer system, making them interesting for comparison to study influence relativistic effects. Relativity substantially stabilizes bonded system obtaining sequence...
Experimentally measured infrared spectra are often compared to their computed equivalents. However, the accordance is typically characterized by visual inspection, which prone subjective judgment. The primary challenge for a similarity-based analysis that artifacts introduced each approach very different and, therefore, may require preprocessing steps determine and correct impeding irregularities. To allow automated objective assessment, we propose practical comprehensive workflow involving...
The computational characterization of enzymatic reactions poses a great challenge which arises from the high dimensional and often rough potential energy surfaces commonly explored by static QM/MM methods such as adiabatic mapping (AM). present study highlights difficulties in estimating free barriers via exponential averaging over AM pathways. Based on our previous [von der Esch et al., J. Chem. Theory Comput., 2019, 15, 6660-6667], where we analyzed first reaction step desuccinylation...
For the emergence of life, abiotic synthesis RNA from its monomers is a central step. We found alkaline, uncatalysed drying conditions in bulk and at heated air-water interfaces where 2´,3´-cyclic nucleotides polymerised, forming up to 10-mers within day. The polymerisation proceeded pH range 7-12 temperatures between 40-80 °C was marginally enhanced by K+ ions. Among canonical ribonucleotides, cGMP polymerised most efficiently. Quantification performed using HPLC coupled ESI-TOF fitting...
For the emergence of life, abiotic synthesis RNA from its monomers is a central challenge. We found alkaline drying conditions in bulk and at heated air-water interfaces where 2 ́,3 ́-cyclic nucleotides reacted to form copolymers up 10-mers. The polymerisation proceeded pH range 7-12, temperatures between 40-80 °C was enhanced by K+ ions. Among canonical nucleotides, cGMP polymerised most efficiently. Our study suggests mechanism polymerises first polymorphic scaffold into which other...