Results 51 to 60 of about 5,336,405 (341)

A new mechanistic insight of DNA base adenine formation from pentamer HCN in the gas phase of interstellar clouds

Journal of Taibah University for Science, 2019
The mechanism formation of adenine is determinate in the gas phase, by using density functional theory (DFT) method at the B3LYP hybrid together with 6-311g(d,p) basis set level. Thus, we have investigated the structures and mechanisms pathway as well as
Abdelilah Benallou
doaj   +1 more source

Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid

Heliyon, 2019
The composite vibrational structure near 3650–3200 and 3000–2400 cm−1 in the observed IR absorption spectrum of Chelidonic acid has been explained in terms of intra- and inter-molecular −O−H∙∙∙O H-bonding attributed to monomer and dimer species computed ...
Shivanand S. Malaganvi, Jayashree Tonannavar (Yenagi), J. Tonannavar   +2 more
doaj   +1 more source

Chemistry in Dense Molecular Clouds: Theory and Observational Constraints [PDF]

, 1988
For the most part, gas phase models of the chemistry of dense molecular clouds predict the abundances of simple species rather well. However, for larger molecules and even for small systems rich in carbon these models often fail spectacularly.
Blake, Geoffrey A.
core  

Mitochondrial fatty acid oxidation is stimulated by red light irradiation

FEBS Letters, EarlyView.
Light at different wavelengths has distinct effects on keratinocyte viability and metabolism. UVA light abrogates metabolic fluxes. Blue and green light have no effect on metabolic fluxes, while red light enhanced oxidative phosphorylation by promoting fatty acid oxidation. Keratinocytes are the primary constituents of sunlight‐exposed epidermis.
Manuel Alejandro Herrera, Camille C. Caldeira da Silva, Maiza Von Dentz, Mauricio S. Baptista, Alicia J. Kowaltowski   +4 more
wiley   +1 more source

Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory

Heliyon, 2019
Quantum chemical calculations on energy and molecular structure of 2-amino-3-methyl-5-nitropyridine (2A3M5NP) have been attempted by implementing DFT/B3LYP method using 6-311G (d,p), 6-311G++ (d,p) and cc-pVTZ basis sets.
S. Sivaprakash, S. Prakash, S. Mohan, Sujin P. Jose   +3 more
doaj   +1 more source

Spatiotemporal and quantitative analyses of phosphoinositides – fluorescent probe—and mass spectrometry‐based approaches

FEBS Letters, EarlyView.
Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho, Shin Morioka, Junko Sasaki, Takehiko Sasaki   +3 more
wiley   +1 more source

Are There Any Overlooked Catalysts for Electrochemical NH3 Synthesis—New Insights from Analysis of Thermochemical Data

iScience, 2020
Summary: We report relations between nitrogen-binding-energy descriptors obtained from experimental thermochemical data and limiting potentials from density functional theory data.
Emil Dražević, Egill Skúlason
doaj   +1 more source

Continuum Electronic States: The Tiresia Code

Molecules, 2022
A multicenter (LCAO) B-spline basis is described in detail, and its capabilities concerning affording convergent solutions for electronic continuum states and wavepacket propagation are presented.
Piero Decleva, Mauro Stener, Daniele Toffoli   +2 more
doaj   +1 more source

Gas phase bond dissociation enthalpies and enthalpies of isomerization/reaction for small hydrocarbon combustion related compounds between 300 and 1500 K: A comparison of Gaussian-4 (G4) theoretical values against experimental data [PDF]

, 2010
Gas phase calculations at 1 atmosphere pressure between 300 and 1500 K at 200 K intervals were conducted using the Gaussian-4 (G4) composite method level of theory on a representative set of reactions having broad relevance in hydrocarbon combustion ...
Kaya Forest, Sierra Rayne, Sierra Rayne
core   +3 more sources

The anti‐CRISPR protein AcrIE8.1 inhibits the type I‐E CRISPR‐Cas system by directly binding to the Cascade subunit Cas11

FEBS Letters, EarlyView.
In this study, we present the structure of AcrIE8.1, a previously uncharacterized anti‐CRISPR protein that inhibits the type I‐E CRISPR‐Cas system. Through a combination of structural and biochemical analyses, we demonstrate that AcrIE8.1 directly binds to the Cas11 subunit of the Cascade complex to inhibit the CRISPR‐Cas system.
Young Woo Kang, Hyun Ho Park
wiley   +1 more source