A5023597087- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Spectroscopy and Chemometric Analyses
- Free Radicals and Antioxidants
- Metabolism, Diabetes, and Cancer
- Influenza Virus Research Studies
- Photochemistry and Electron Transfer Studies
- Molecular spectroscopy and chirality
- Diabetes Treatment and Management
- Iron Metabolism and Disorders
- Nutrition and Health in Aging
- Diet and metabolism studies
- Sociology and Education Studies
- Advanced NMR Techniques and Applications
- Public Administration and Political Analysis
- Pancreatic function and diabetes
- Hemoglobinopathies and Related Disorders
- Analytical chemistry methods development
- Cloud Computing and Resource Management
- Blood disorders and treatments
- Moravian Church and William Blake
- Silkworms and Sericulture Research
- Stock Market Forecasting Methods
- Blockchain Technology Applications and Security
- Environmental Science and Technology
University of South Africa
2023
Austrian Drug Screening Institute (Austria)
2016-2023
Universität Innsbruck
2012-2017
Fraunhofer Institute for Solar Energy Systems
2017
University of Tübingen
2011
Sanden (Japan)
1982
Iron is essential for many biological functions including neurotransmitter synthesis, where the metal a co-factor of tyrosine hydroxylase, which converts to dopamine and further norepinephrine. As shared chemical structure, called catechol, may potentially bind iron we questioned whether derived hormones would impact on cellular homeostasis in macrophages, are central maintenance body homeostasis. Using murine bone marrow-derived macrophages (BMDMs), investigated effect catecholamines found...
Ethereum smart contracts are automated decentralized applications on the blockchain that describe terms of agreement between buyers and sellers, reducing need for trusted intermediaries arbitration. However, deployment introduces new attack vectors into cryptocurrency systems. In particular, programming flaws in can be have already been exploited to gain enormous financial profits. It is thus an emerging yet crucial issue detect vulnerabilities different classes efficient manner. Existing...
A metal–organic framework, consisting of Er(III) linked together by 1,4-phenylenediacetate, was synthesised a one-pot reaction and successfully used as an affinity material for the selective capturing phosphopeptides. An optimised protocol loading, washing elution developed eluents were analysed via matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry. standard protein digest (α-casein, β-casein ovalbumin) well digested egg white proteins to test efficiency...
The previously investigated La3+-hydrate has been re-evaluated by means of the quantum mechanical charge field (QMCF) molecular dynamics (MD) approach. Improved description hydration characteristics realised including full second shell into mechanically treated region and introducing influence surrounding bulk via an electrostatic embedding technique. Analytical tools such as ligand angular radial distribution analysis have employed to gain deeper insight structural features hydrate. La3+...
This work comprises the first quantum chemical simulation study of Ce
A quantum-mechanical charge-field molecular dynamics simulation has been performed for a tetravalent Ce ion in aqueous solution. In this framework, the complete first and second hydration spheres are treated by ab initio quantum mechanics supplemented an electrostatic embedding technique, making construction of non-Coulombic solute–solvent potentials unnecessary. During 10 ps time, structural aspects solution were analyzed various methods. Experimental results such as mean Ce–O bond distance...
The cis- and trans-bis(glycinato)copper(II) complexes in aqueous solution have been investigated by means of a combined theoretical experimental approach. conducted quantum mechanical charge field molecular dynamics (QMCF-MD) studies, being the first simulations organometallic this method, yielded accurate structural details isomers as well novel dynamic data, which has successfully confirmed extended subsequent mid-infrared measurements. spectroscopic results, critically assessed adjacent...
Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates what extent the grid density of VSCF's underlying energy surface be reduced without sacrificing accuracy resulting wavenumbers. Including single-mode pair contributions, a reduction eight points per mode did not introduce significant deviation...
Structural and dynamical properties of the erbium(III) ion in water have been obtained by means ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulations for ground state an excited state. The quality has monitored recording UV/vis Raman spectra dilute solutions ErCl3 Er(NO3)3 comparison with EXAFS data from literature. Slight deviations between these can be mainly attributed to relativistic effects, which are not sufficiently considered methodological framework. In...
This work presents a hybrid ab initio quantum mechanical/molecular mechanical simulation at the RI-MP2 level of theory investigating hydrolysis process arsenic(III), ultimately leading to arsenous acid (H3AsO3). A newly implemented dissociative water model has been applied treat interactions in classical region, which is capable describing non-neutral species such as hydroxide and oxonium ions. Three stages have observed during besides profound dynamical considerations, detailed insights...
With the on-going decentralization of energy system, role distributed small scale consumers and producers increasingly gains significance. Encouraged by importance finding a cost-efficient robust approach for flexible appliances, proposed structure simplified dynamic tariff is analyzed in this study. The designed to enable selective shifting load decentralized generation. Its schedule based on complex reference signal. This study focuses choice fitting incentive. A global local represented...
Immobilized metal ion affinity chromatography (IMAC) is an important chromatographic technique for biomolecules. In order to get a detailed understanding of the hydration immobilized Fe(III), complexes Fe(III) with methyl substituted iminodiacetate ([Fe(MSIDA)(H2O)3]+) as well nitrilotriacetate ([Fe(MSNTA)(H2O)2]) were simulated in aqueous solutions quantum mechanical charge field molecular dynamics (QMCF MD) approach. The simulations carried out at Hartree–Fock (HF) level theory, since...