Wyniki wyszukiwania dla: PHYSICAL AND CHEMICAL
-
Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublikacjaUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
-
Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublikacjaThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
-
Hydrophobic hydration and pairwise hydrophobic interaction of Lennard-Jones and Mie particles in different water models
Publikacja -
Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
Publikacja -
Water uptake and energetics of the formation of barium zirconate based multicomponent oxides
PublikacjaA group of multi-component oxides based on BaZrO3 have been prepared using a solid-state reaction method and examined in terms of their water uptake and thermodynamics of formation. Depending on the type and amount of acceptor substitution, the synthesized compounds exhibit various proton defect concentrations, reaching up to 0.2 mol/mol for a compound containing 10 different elements in the B-sublattice, where 50% of them are...
-
Effects of acceptor doping on a metalorganic switch: DFT vs. model analysis
Publikacja -
Efficient sampling of high-energy states by machine learning force fields
Publikacja -
Are stabilizing osmolytes preferentially excluded from the protein surface? FTIR and MD studies
PublikacjaInteractions between osmolytes and hen egg white lysozyme in aqueous solutions were studied by means of FTIR spectroscopy and molecular dynamics. A combination of difference spectra method and chemometric analysis of spectroscopic data was used to determine the number of osmolyte molecules interacting with the protein, and the preferential interaction coefficient in presented systems. Both osmolytes – L-proline and trimethylamine-N-oxide...
-
A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublikacjaIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...
-
Water-mediated long-range interactions between the internal vibrations of remote proteins
PublikacjaIt is generally acknowledged that the mobility of protein atoms and the mobility of water molecules in the solvation layer are connected. In this article, we answer the question whether a similar interdependence exists between the motions of atoms of proteins separated by the hydration layers of variable thickness. The system consisted of a kinesin catalytic domain and a tubulin dimer. It was studied using molecular dynamics simulations....
-
In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublikacjaTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
-
Solvation of 2-(hydroxymethyl)-2,5,7,8-tetramethyl-chroman-6-ol revealed by circular dichroism: a case of chromane helicity rule breaking
Publikacja -
Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
Publikacja -
Soft modes of the dielectric response in the twist–bend nematic phase and identification of the transition to a nematic splay bend phase in the CBC7CB dimer
Publikacja -
Generalization of the elastic network model for the study of large conformational changes in biomolecules
Publikacja -
The HAlF4 superacid fragmentation induced by an excess electron attachment
Publikacja -
Dissociative electron attachment to gas phase thiothymine: experimental and theoretical approaches
Publikacja -
Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
Publikacja -
Oxidizing CO2 with superhalogens
Publikacja -
The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6
Publikacja