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Quantum chemical study of molecular properties of small branched-chain amino acids in water.
Amino Acids
January 2025
Faculty of Natural Sciences, University of SS Cyril and Methodius, 91701, Trnava, Slovakia.
Four aliphatic amino acids-α-aminobutyric acid (AABA), β-aminobutyric acid (BABA), α-aminoisobutyric acid (AAIBA) and β-aminoisobutyric acid (BAIBA) were investigated in water as a solvent by two quantum chemical methods. B3LYP hybrid version of DFT was used for geometry optimization and a full vibrational analysis of neutral molecules, their cations and anions in the canonical and zwitterionic forms (6 forms for each species). Ab initio DLPNO-CCSD(T) method was applied in the geometry pre-optimized by B3LYP.
View Article and Find Full Text PDFRelax: Analytic and automatic NMR relaxation theory.
J Magn Reson
January 2025
NMR Research Unit, University of Oulu, P.O. Box 3000, FI-90014, Finland. Electronic address:
Spin relaxation is modelled using the so-called relaxation superoperator Γˆˆ. Analytic forms of Γˆˆ have been derived in the literature in the simplest cases of one- or two-spin systems, with S=12 nuclei and no more than two different simultaneous relaxation mechanisms involved. Beyond that, for systems of more than two spins, with S>12 and/or multiple relaxation mechanisms at play, the derivations become notoriously complicated, which is why analytic relaxation theory has mostly been considered a dead end.
View Article and Find Full Text PDFQuantum Chemical Studies of Bendamustine and Melphalan in Water as Antiblood Cancer Agents.
ACS Omega
December 2024
Faculty of Health Science, University of Ss. Cyril and Methodius, 91701 Trnava, Slovakia.
Article Synopsis
- The study used a hybrid B3LYP version of Density Functional Theory to analyze the properties of mustard-type cancer drugs, melphalan and bendamustine, in water, focusing on their geometry, vibrational characteristics, and various electrical properties.
- Findings showed that these drugs have low ionization energies, indicating significant antioxidant potential, with melphalan's zwitterionic form being more stable in water compared to bendamustine's.
- Advanced calculations using the DLPNO-CCSD(T) method confirmed that the canonical form of bendamustine is more stable in water than its zwitterionic counterpart, along with noting particularly high dipole moments for some structures.
The Site of Protonation Affects the Dissociation of Protonated α- and β-Pinene Ions.
Rapid Commun Mass Spectrom
March 2025
Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Canada.
Rationale: In electrospray ionization and atmospheric pressure chemical ionization, the protonation site directly guides the ion's dissociation. But what if the site of protonation is ambiguous? In this study, we explored the unimolecular reactions of protonated α- and β-pinene ions with a combination of tandem mass spectrometry and theory. Each has multiple potential protonation sites that influence their chemistry.
View Article and Find Full Text PDFImmunoaffinity Intact Top-Down Mass Spectrometry for Quantification of Neuron-Specific Enolase Gamma, a Low-Abundance Protein Biomarker.
Anal Chem
January 2025
Laboratory of Chemical Biology, Department of Biomedical Engineering, Eindhoven University of Technology, Eindhoven 5600 MB, The Netherlands.
Quantification of intact proteins in serum by liquid chromatography high-resolution mass spectrometry (HRMS) may be a useful alternative to bottom-up LC-MS or conventional ligand binding assays, due to reduced assay complexity and by providing additional information, such as isoform differentiation or detection of post-translational modifications. The 47.2 kDa lung cancer tumor marker neuron-specific enolase γ (NSEγ) was quantified in a clinically relevant concentration range of 6.
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