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| http://dx.doi.org/10.1002/bies.202300085 | DOI Listing |
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Structural dynamics of camel milk proteins during digestion: Insights from 2D homo correlation and 2D hetero-correlation spectroscopy.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
School of Food Science and Technology, Jiangnan University, Wuxi, PR China.
This study investigates camel milk protein structural dynamics during digestion using Fourier Transform Infrared (FTIR) spectroscopy and Two-Dimensional Infrared (2D-IR) homo-correlation and hetero-correlation analysis. The synchronous 2DIR homo-correlation map reveals that NH bending and C-N stretching vibrations (amide II) are sensitive to digestion, indicating significant impacts on secondary structures. The asynchronous 2DIR homo-correlation indicates a stepwise process, where initial disruptions in NH interactions precede changes in CO stretching vibrations (amide I), highlighting the sequence of structural alterations during protein unfolding and degradation.
View Article and Find Full Text PDFSynthetic mycolates derivatives to decipher protein mycoloylation, a unique post-translational modification in bacteria.
J Biol Chem
January 2025
Université Paris-Saclay, CEA, CNRS, Institute for Integrative Biology of the Cell (I2BC), 91198, Gif-sur-Yvette, France. Electronic address:
Protein mycoloylation is a newly characterized post-translational modification (PTM) specifically found in Corynebacteriales, an order of bacteria that includes numerous human pathogens. Their envelope is composed of a unique outer membrane, the so-called mycomembrane made of very-long chain fatty acids, named mycolic acids. Recently, some mycomembrane proteins including PorA have been unambiguously shown to be covalently modified with mycolic acids in the model organism Corynebacterium glutamicum by a mechanism that relies on the mycoloyltransferase MytC.
View Article and Find Full Text PDFEnhancing organic SCs efficiency with CSi quantum dots in A-π-D architectures.
Phys Chem Chem Phys
January 2025
LPHE-MS, Faculty of Science, Mohammed V University in Rabat, Morocco.
This study explores the optoelectronic and photovoltaic potential of acceptor-π-donor (A-π-D) architectures utilizing CSi quantum dots (CSiQDs) through a combination of density functional theory (DFT) and time-dependent DFT (TDDFT). We examined two key structural configurations: C-C and Si-C conformers. In these systems, CSiQDs serve as the acceptor, CHSF as the π-bridge, and 3 × (CHO) as the donor.
View Article and Find Full Text PDFAccurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups.
Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Department of Chemical Engineering, Sargent Centre for Process Systems Engineering, Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, United Kingdom.
We present an approach to reduce this computational cost substantially, based on the partitioning of the molecule into geometrically separated torsional groups, with the dependence of the intramolecular energy and atomic point charges and dependent degrees of freedom on molecular conformation being computed as a linear combination of the contributions of these groups. This can lead to large savings in computational cost without a significant impact on accuracy, as demonstrated in the cases of N-acetyl-para-aminophenol (paracetamol) and methyl 4-hydroxybenzoate (methyl paraben). The approach is also applied successfully to two larger molecules, benzyl [4-(4-methyl-5-[(4-methylphenyl)sulfonyl]-1,3-thiazol-2-yl)phenyl]carbamate (molecule XX from the fifth CSP blind test) and (2S)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide (safinamide), for which we conduct the first reported CSP study.
View Article and Find Full Text PDFCarboxy-Amidated AamAP1-Lys has Superior Conformational Flexibility and Accelerated Killing of Gram-Negative Bacteria.
Biochemistry
January 2025
Department of Biochemistry, Genetics and Microbiology, Faculty of Natural and Agricultural Sciences, University of Pretoria, Pretoria 0002, South Africa.
C-terminal amidation of antimicrobial peptides (AMPs) is a frequent minor modification used to improve antibacterial potency, commonly ascribed to increased positive charge, protection from proteases, and a stabilized secondary structure. Although the activity of AMPs is primarily associated with the ability to penetrate bacterial membranes, hitherto the effect of amidation on this interaction has not been understood in detail. Here, we show that amidation of the scorpion-derived membranolytic peptide AamAP1-Lys produces a potent analog with faster bactericidal activity, increased membrane permeabilization, and greater Gram-negative membrane penetration associated with greater conformational flexibility.
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