On the role of charge transfer in many-body non-covalent interactions [PDF]
, 2023 Charge transfer is one of the mechanisms involved in non-covalent interactions. In molecular dimers, its contribution to pairwise interaction energies has been studied extensively using a variety of interaction energy decomposition schemes.
Aurélien, de la Lande, Jan, Řezáč
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Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts [PDF]
, 2020 The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens and noble gases.
Kristian, Kříž +2 more
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Tunable aziridinium ylide reactivity: non-covalent interactions enable divergent product outcomes [PDF]
, 2021 Methods for rapid preparation of densely functionalized and stereochemically complex N-heterocyclic scaffolds are in demand for exploring potential new bioactive chemical space.
Kate, Nicastri +6 more
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The promotion effect of π-π interactions in Pd NPs catalysed selective hydrogenation
Nature Communications, 2022 The non-covalent interactions play an important role in biocatalysis, but they have not been fully explored in metal-catalysed reactions. Herein, the authors present advanced understanding of the π-π interactions of covalent organic frameworks in Pd ...
Miao Guo +7 more
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Thermochemistry of Non-Covalent Ion–Molecule Interactions [PDF]
Mass Spectrometry, 2013 The thermochemistry of non-covalent ion-molecule complexes has been examined by measuring quantitative bond dissociation energies using threshold collision-induced dissociation in guided ion beam tandem mass spectrometers (GIBMS). The methods used are briefly reviewed and several examples of the types of information and insight that can be obtained ...
Armentrout, P. B., Rodgers, M. T.
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Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space [PDF]
, 2020 The Non-Covalent Interactions Atlas (www.nciatlas.org) aims to provide a new generation of benchmark data sets for non-covalent interactions. The HB300SPX data set presented here extends the coverage of hydrogen bonds to phosphorus, sulfur and halogens ...
Jan, Řezáč
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Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls
Molecules, 2015 he present art of drug discovery and design of new drugs is based on suicidal irreversible inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition.
Hezekiel Mathambo Kumalo +2 more
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Molecular mechanism of inhibition of the mitochondrial carnitine/acylcarnitine transporter by omeprazole revealed by proteoliposome assay, mutagenesis and bioinformatics. [PDF]
PLoS ONE, 2013 The effect of omeprazole on the mitochondrial carnitine/acylcarnitine transporter has been studied in proteoliposomes. Externally added omeprazole inhibited the carnitine/carnitine antiport catalysed by the transporter.
Annamaria Tonazzi +2 more
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Modulating molecular interactions in pea protein to improve its functional properties
Journal of Agriculture and Food Research, 2022 Proteins exist in numerous spatial arrangements and are stabilized by various inter- and intra-molecular forces. The objectives of this study were to investigate the functional properties of pea protein isolate in terms of water/oil holding capacity ...
Yanting Shen +3 more
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Pure non-local machine-learned density functional theory for electron correlation
Nature Communications, 2021 Semilocal density functionals, while computationally efficient, do not account for non-local correlation. Here, the authors propose a machine-learning approach to DFT that leads to non-local and transferable functionals applicable to non-covalent, ionic ...
Johannes T. Margraf, Karsten Reuter
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