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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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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Alignment of non-covalent interactions at protein-protein interfaces. [PDF]
PLoS ONE, 2008 BACKGROUND: The study and comparison of protein-protein interfaces is essential for the understanding of the mechanisms of interaction between proteins.
Hongbo Zhu +3 more
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Cell Reports Physical Science, 2022 Summary: The conformational isomerism originated from the rotation of single bonds significantly affects the properties of conjugated molecules.
Yi Zhang +8 more
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Cluster Preface: Non-Covalent Interactions in Asymmetric Catalysis [PDF]
, 2016 The successful harnessing of non-covalent interactions to activate functional groups and control selectivity in chemical reactions is a relatively recent phenomenon in synthetic chemistry, but one that has delivered ground-breaking results, particularly ...
Phipps, RJ
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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-Level Switching of Polymer/Nanocrystal Non-Covalent Interactions and Application in Hybrid Solar Cells [PDF]
, 2014 Hy brid composites obtained upon blending conjugated polymers and colloidal inorganic semiconductor nanocrystals are regarded as attractive photo-active materials for optoelectronic applications.
Biasiucci, Mariano +11 more
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Engineered non-covalent π interactions as key elements for chiral recognition
Nature Communications, 2022 Non-covalent π interactions have been rarely used as a design element for promoting chemical reactions. Here the authors report a Sharpless asymmetric dihydroxylation (SAD)-based kinetic resolution in which a-priori-designed non-covalent forces play a ...
Ming Yu Jin +6 more
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Extent of Fock-exchange mixing for a hybrid van der Waals density functional? [PDF]
, 2018 The vdW-DF-cx0 exchange-correlation hybrid design has a truly nonlocal correlation component and aims to facilitate concurrent descriptions of both covalent and non-covalent molecular interactions.
Hyldgaard, Per +2 more
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Non-covalent interactions descriptor using experimental electron densities [PDF]
Acta Crystallographica Section A Foundations of Crystallography, 2011 Non covalent interactions (NCI) play a crucial role in biology (protein-drug recognition) and in the design of new materials (selfassembly). A novel electron density (ED) based descriptor of non covalent interaction was proposed in 2010 by Johnson et al.[1].
G. Saleh +3 more
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