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Computational Methods for Predicting Chemical Reactivity of Covalent Compounds.
J Chem Inf Model
January 2025
Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China.
In recent decades, covalent inhibitors have emerged as a promising strategy for therapeutic development, leveraging their unique mechanism of forming covalent bonds with target proteins. This approach offers advantages such as prolonged drug efficacy, precise targeting, and the potential to overcome resistance. However, the inherent reactivity of covalent compounds presents significant challenges, leading to off-target effects and toxicities.
View Article and Find Full Text PDFPermeability Benchmarking: Guidelines for Comparing , , and Measurements.
J Chem Inf Model
January 2025
Dept. of Engineering, King's College London, London WC2R 2LS, U.K.
Permeability is a measure of the degree to which cells can transport molecules across biological barriers. Units of permeability are distance per unit time (typically cm/s), where accurate measurements are needed to define drug delivery in homeostasis and to model dysfunction occurring during disease. This perspective offers a set of community-led guidelines to benchmark permeability data across multidisciplinary approaches and different biological contexts.
View Article and Find Full Text PDFVibron Softening of Solid Hydrogen under Nanoconfinement.
Nano Lett
January 2025
Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, P. R. China.
The vibron behavior of hydrogen bears significant importance for understanding the phases of solid hydrogen under high pressure. In this work, we reveal an unusual high-pressure behavior of hydrogen confined within nanopores through a combination of experimental measurements and theoretical calculations. The nanoconfined hydrogen molecules retain an hcp lattice up to 170 GPa, yet significant deviations from the vibrational characteristics of bulk hydrogen are observed in the primary vibrons of both Raman and infrared spectra.
View Article and Find Full Text PDFVarying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes.
J Phys Chem A
January 2025
University of Göttingen, Institute for Physical Chemistry, Tammannstraße 6, 37077,Göttingen Germany.
Rotational spectroscopy is an excellent tool for structure determination, which can provide additional insights into local electronic structure by investigating the hyperfine pattern due to nuclear quadrupole coupling. Jet-cooled molecules are good experimental benchmark targets for electronic structure calculations, as they are free of environmental effects. We report the rotational spectra of 2-chlorobenzaldehyde, 3-chlorobenzaldehyde, and 4-chlorobenzaldehyde, including a complete experimental description of the nuclear quadrupole coupling constants, which were previously not experimentally determined.
View Article and Find Full Text PDFElectrostatically tuning radical addition and atom abstraction reactions with distonic radical ions.
Chem Sci
January 2025
Molecular Horizons and School of Chemistry and Molecular Bioscience, University of Wollongong Wollongong New South Wales 2522 Australia
Although electrostatic catalysis can enhance the kinetics and selectivity of reactions to produce greener synthetic processes, the highly directional nature of electrostatic interactions has limited widespread application. In this study, the influence of oriented electric fields (OEF) on radical addition and atom abstraction reactions are systematically explored with ion-trap mass spectrometry using structurally diverse distonic radical ions that maintain spatially separated charge and radical moieties. When installed on rigid molecular scaffolds, charged functional groups lock the magnitude and orientation of the internal electric field with respect to the radical site, creating an OEF which tunes the reactivity across the set of gas-phase carbon-centred radical reactions.
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