Themed collection Most popular 2023 physical and theoretical chemistry articles
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Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry
We discuss how machine learning methods can be applied to advance analysis of spectroscopy and scattering data in materials chemistry. We give examples illustrating the state-of-the-art and identify current challenges in the field.
Chem. Sci., 2023,14, 14003-14019
https://doi.org/10.1039/D3SC05081E
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Aromaticity: Quo Vadis
In this perspective, different expert opinions are gathered on the definition and concept of aromaticity.
Chem. Sci., 2023,14, 5569-5576
https://doi.org/10.1039/D2SC04998H
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Advancing cell surface modification in mammalian cells with synthetic molecules
This review offers a survey of recent advancements in the modification of mammalian cell surfaces through the use of synthetic molecules and concludes by addressing the present challenges and potential opportunities in this rapidly expanding field.
Chem. Sci., 2023,14, 13325-13345
https://doi.org/10.1039/D3SC04597H
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Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery
This review outlines several organic chemistry tasks for which predictive machine learning models have been and can be applied.
Chem. Sci., 2023,14, 226-244
https://doi.org/10.1039/D2SC05089G
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Computationally guided bioengineering of the active site, substrate access pathway, and water channels of thermostable cytochrome P450, CYP175A1, for catalyzing the alkane hydroxylation reaction
Rational design and engineering of the active pocket for access and binding of the substrate, and water channel in a thermostable cytochrome P450 enabled efficient catalysis of a longer chain alkane.
Chem. Sci., 2023,14, 14316-14326
https://doi.org/10.1039/D3SC02857G
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Data-driven discovery of innate immunomodulators via machine learning-guided high throughput screening
We combine high-throughput wet lab experimentation and data-driven computation in a closely coupled active learning loop in order to identify novel molecules with exceptional properties.
Chem. Sci., 2023,14, 12747-12766
https://doi.org/10.1039/D3SC03613H
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Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring
We demonstrate a tandem spectroscopic method for in situ monitoring of mechanochemical reactions by fluorescence emission and Raman spectroscopy, accompanied by periodic time-dependent density-functional theory (TD-DFT) modelling.
Chem. Sci., 2023,14, 12121-12132
https://doi.org/10.1039/D3SC04082H
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Time-resolved enantiomer-exchange probed by using the orbital angular momentum of X-ray light
The exchange of enantiomers in formamide is induced by an asymmetric excitation using circularly polarized light. This chiral process is detected using a spatial-structured X-ray beam carrying orbital angular momentum.
Chem. Sci., 2023,14, 11067-11075
https://doi.org/10.1039/D3SC02807K
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Triplet states in the reaction center of Photosystem II
Multiscale simulations in combination with time-dependent density functional theory are used to explore the energetics, localization, and spectroscopic properties of triplet states in the reaction center of Photosystem II.
Chem. Sci., 2023,14, 9503-9516
https://doi.org/10.1039/D3SC02985A
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The Marcus dimension: identifying the nuclear coordinate for electron transfer from ab initio calculations
The electron transfer coordinate of the Marcus–Hush model is recovered from ab initio calculations.
Chem. Sci., 2023,14, 9213-9225
https://doi.org/10.1039/D3SC01402A
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Planar pentacoordinate s-block metals
Herein, we discuss the way to stabilize planar pentacoordinate s-block metal clusters, even in the absence of a delocalized π-bond.
Chem. Sci., 2023,14, 8785-8791
https://doi.org/10.1039/D2SC05939H
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Vacuum ultraviolet photodissociation of sulfur dioxide and its implications for oxygen production in the early Earth's atmosphere
The emergence of molecular oxygen (O2) in the Earth's primitive atmosphere is an issue of major interest.
Chem. Sci., 2023,14, 8255-8261
https://doi.org/10.1039/D3SC03328G
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Modulation of IL-17 backbone dynamics reduces receptor affinity and reveals a new inhibitory mechanism
The varying dynamic nature of IL-17 dimers correlates to their affinity for IL-17 receptor A. An inhibitor of IL-17:receptor A binding was shown to rigidify IL-17A revealing an important new regulatory mechanism.
Chem. Sci., 2023,14, 7524-7536
https://doi.org/10.1039/D3SC00728F
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Direct quantification of changes in pH within single levitated microdroplets and the kinetics of nitrate and chloride depletion
Glycine is used as an in situ probe of the kinetics of changes in aqueous microdroplet pH as chloride and nitrate deplete within the microdroplet due to the protonated strong acid forming at the air/water interface and partitioning into the gas phase.
Chem. Sci., 2023,14, 6259-6268
https://doi.org/10.1039/D2SC06994F
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Photoinduced crystal melting with luminescence evolution based on conformational isomerisation
UV irradiation induced conformational isomerisations of a 1,2-diketone in the crystal, causing multistep luminescence changes and eventual macroscopic melting.
Chem. Sci., 2023,14, 5302-5308
https://doi.org/10.1039/D3SC00838J
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Electrochemical regulation of the band gap of single layer graphene: from semimetal to semiconductor
The band gap of single layer graphene can be opened and regulated by an electrochemically induced brominating addition reaction which has prospective applications in micro–nanoelectronics and may bring about a revolution in Moore's Law in ULSI.
Chem. Sci., 2023,14, 4500-4505
https://doi.org/10.1039/D2SC06800A
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Lipid oxidation controls peptide self-assembly near membranes through a surface attraction mechanism
Oxidized model membranes have differential effects on peptide fibril formation, driven by surface attraction, peptide charge and secondary structure stabilization.
Chem. Sci., 2023,14, 3730-3741
https://doi.org/10.1039/D3SC00159H
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Automatic materials characterization from infrared spectra using convolutional neural networks
Infrared spectroscopy is a technique used to characterize unknown materials by identifying the constituent functional groups of molecules through the analysis of obtained spectra. This analysis has now been automated using artificial intelligence.
Chem. Sci., 2023,14, 3600-3609
https://doi.org/10.1039/D2SC05892H
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Reagent prediction with a molecular transformer improves reaction data quality
A molecular transformer predicts reagents for organic reactions. It is also able to replace questionable reagents in reaction data, e.g. USPTO, to enable better product prediction models to be trained on these new data.
Chem. Sci., 2023,14, 3235-3246
https://doi.org/10.1039/D2SC06798F
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Wavelength dependent mechanism of phenolate photooxidation in aqueous solution
Phenolate photooxidation is integral to a range of biological processes, yet the mechanism of electron ejection has been disputed.
Chem. Sci., 2023,14, 3257-3264
https://doi.org/10.1039/D3SC00016H
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The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms
The use of antiviral drugs can promote the appearance of mutations in the target protein that increase the resistance of the virus to the treatment.
Chem. Sci., 2023,14, 2686-2697
https://doi.org/10.1039/D2SC06584C
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AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor
A novel CDK20 small molecule inhibitor discovered by artificial intelligence based on an AlphaFold-predicted structure demonstrates the first application of AlphaFold in hit identification for efficient drug discovery.
Chem. Sci., 2023,14, 1443-1452
https://doi.org/10.1039/D2SC05709C
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Deconvoluting binding sites in amyloid nanofibrils using time-resolved spectroscopy
Deconvolution of binding equilibrium data measured by time-resolved spectroscopy revealed two binding sites of a ruthenium complex when bound to amyloid-β fibrils: one elongated the lifetime of ruthenium complex and the other did not affect its lifetime.
Chem. Sci., 2023,14, 1072-1081
https://doi.org/10.1039/D2SC05418C
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Sensitizer-controlled photochemical reactivity via upconversion of red light
Triplet–triplet annihilation upconversion enables oxidative activation of substrates that would normally require blue or green light irradiation. Photocatalysis experiments are complemented by in-depth laser spectroscopic investigations.
Chem. Sci., 2023,14, 149-161
https://doi.org/10.1039/D2SC05229F
About this collection
This specially curated collection pulls together some of the most popular articles from 2023 in the field of physical and theoretical chemistry. The collection presents some outstanding contributions to the field, ranging from machine learning for reaction deployment, reaction development, and reaction discovery, through to deconvoluting binding sites in amyloid nanofibrils using time-resolved spectroscopy. As with all Chemical Science articles, they are all completely free to access and read. We hope you enjoy browsing through this collection.
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