Water monomer and dimer encapsulations into D2 (22)-C84 fullerene are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G** level, and it is found that the monomer and dimer storage in C84 yields an energy gain of 10.7 and 17.4 kcal mol(-1) , respectively. Encapsulation equilibrium constants are computed by using partition functions based on the M06-2X/6-31G** and M06-2X/6-31++G** molecular data. Under high-temperature/high-pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H2 O)2 @C84 -to-H2 O@C84 ratio is close to 1:2.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/cphc.201600076 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Singlet fission in carotenoid dimers - the role of the exchange and dipolar interactions.
Phys Chem Chem Phys
January 2025
Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford OX1 3QZ, UK.
A theory of singlet fission in carotenoid dimers is presented which aims to explain the mechanism behind the creation of two uncorrelated triplets. Following the excitation of a carotenoid chain "bright" B+u state, there is ultrafast internal conversion to the intrachain "dark" 1B-u triplet-pair state. This strongly exchange-coupled state evolves into a pair of triplets on separate chains and spin-decoheres to form a pair of single, unentangled triplets, corresponding to complete singlet fission.
View Article and Find Full Text PDFOn peptide bond formation from protonated glycine dimers in the gas phase: computational insight into the role of protonation.
Phys Chem Chem Phys
January 2025
Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, A-6020 Innsbruck, Austria.
Peptide bond formation from the pure protonated glycine dimer, H(Gly), and from the mixed protonated glycine-diglycine dimer, HGly(Gly), was recently found experimentally to occur in gas-phase experiments in the absence of any catalyst and especially under anhydrous conditions [, 2023, , 775]. In this contribution we further examine the conditions of such unimolecular reactions by means of density-functional theory calculations at the DFT/M06 2X/6-311G++(2df,p) level, focusing in particular on the role played by the protonation site. Two pathways, stepwise and concerted, are identified for the pure protonated dimer, and six pathways are examined for the mixed dimer.
View Article and Find Full Text PDFA leucine responsive small RNA AbcR200 regulates expression of the lactate utilization (lut) operon in Acinetobacter baumannii DS002.
J Biol Chem
January 2025
Dept of Animal Biology, School of Life Sciences, University of Hyderabad, Hyderabad 500 046, India. Electronic address:
Noncoding small RNAs are essential for modulating bacterial gene expression, especially under carbon and nutrient-limited conditions. In this study, by employing both in silico and molecular hybridization tools, we identified a carbon source responsive small RNA in A. baumannii DS002.
View Article and Find Full Text PDFDimer Is Not Double: The Unexpected Behavior of Two-Floor Peptide Nanosponge.
Molecules
December 2024
Department of Chemical Science and Technologies, University of Rome "Tor Vergata", Via della Ricerca Scientifica, 00133 Rome, Italy.
Using the framework of an investigation of the stimuli-responsive behavior of peptide assembly on a solid surface, this study on the behavior of a chemisorbed peptide on a gold surface was performed. The studied peptide is a dimeric form of the antimicrobial peptide Trichogin GAIV, which was also modified by substituting the glycine with lysine residues, while the N-terminus octanoyl group was replaced by a lipoic one that was able to bind to the gold surface. In this way, a chemically linked peptide assembly that is pH-responsive was obtained because of the protonation/deprotonation of the sidechains of the Lys residues.
View Article and Find Full Text PDFMolecular basis of interchain disulfide bond formation in BMP-9 and BMP-10.
J Mol Biol
January 2025
Department of Structural Biology, School of Medicine, University of Pittsburgh, Pittsburgh, PA 15260, USA. Electronic address:
BMP-9 and BMP-10 are TGF-β family signaling ligands naturally secreted into blood. They act on endothelial cells and are required for proper development and maintenance of the vasculature. In hereditary hemorrhagic telangiectasia, regulation is disrupted due to mutations in the BMP-9/10 pathway, namely in the type I receptor ALK1 or the co-receptor endoglin.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!