[This corrects the article DOI: 10.1021/acs.iecr.1c04080.].
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http://dx.doi.org/10.1021/acs.iecr.3c00343 | DOI Listing |
Sci Rep
January 2025
Department of Applied Chemistry, Faculty of Engineering, University of Miyazaki, 1-1 Nishi, Gakuen-Kibanadai, Miyazaki, 889-2192, Japan.
The ligand-docking behavior of hevein, the major latex protein from the rubber tree Hevea brasiliensis (Euphorbiaceae), has been investigated by the unguided molecular dynamics (MD) simulation method. An oligosaccharide molecule, initially placed in an arbitrary position, was allowed to move around hevein for a prolonged simulation time, on the order of microseconds, with the expectation of spontaneous ligand docking of the oligosaccharide molecule to the binding site of hevein. In the binary solution system consisting of a hevein molecule and a chito-trisaccharide (GlcNAc) molecule, three out of the six separate simulation runs successfully reproduced the complex structure of the observed binding from.
View Article and Find Full Text PDFProteins drive biochemical transformations by transitioning through distinct conformational states. Understanding these states is essential for modulating protein function. Although X-ray crystallography has enabled revolutionary advances in protein structure prediction by machine learning, this connection was made at the level of atomic models, not the underlying data.
View Article and Find Full Text PDFPlants (Basel)
January 2025
Department of Pharmaceutical Chemistry, National University of Pharmacy, 61168 Kharkiv, Ukraine.
The search for neuroprotective compounds in lavender is driven by its traditional use for brain health, with antioxidant activity serving as a key mechanism in reducing oxidative stress and supporting cognitive function. Lavender's potential to protect neurons is based on its calming, anti-stress properties, which increase the brain's resistance to neurodegeneration. Although lavender is not a traditional medicinal plant in Ukraine, it is increasingly recognised for its medicinal properties and is widely cultivated in the country.
View Article and Find Full Text PDFProtein Sci
February 2025
Center for Cooperative Research in Biomaterials (CIC biomaGUNE), Basque Research and Technology Alliance (BRTA), San Sebastián, Spain.
Enzyme immobilization is indispensable for enhancing enzyme performance in various industrial applications. Typically, enzymes require specific spatial arrangements for optimal functionality, underscoring the importance of correct orientation. Despite well-known N- or C-terminus tailoring techniques, alternatives for achieving orientation control are limited.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, P. R. China.
First-principles calculations, particularly density functional theory (DFT) combined with D3 dispersion correction (DFT+D3), have proven to be valuable tools in simulating the adsorption of lead ions on TiCO surfaces. However, conventional theoretical models assume electrically neutral systems under vacuum conditions, neglecting the solvent environment and electrode potential's crucial effects. This study employed an implicit solvent model, treating the solvent as a continuous and homogeneous medium to capture the influence of different solvents by varying their dielectric constants.
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