Results 31 to 40 of about 13,171,915 (295)
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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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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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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A benchmark for non-covalent interactions in solids
The Journal of Chemical Physics, 2012 A benchmark for non-covalent interactions in solids (C21) based on the experimental sublimation enthalpies and geometries of 21 molecular crystals is presented. Thermal and zero-point effects are carefully accounted for and reference lattice energies and thermal pressures are provided, which allow dispersion-corrected density functionals to be assessed
Otero de la Roza, Alberto, Johnson, Erin
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The surface site interaction point approach to non-covalent interactions
Chemical Society Reviews, 2022 Non-covalent interactions are described using the SSIPs. Simple rules of thumb for predicting binding constants for any functional group interaction in any solvent are described, as well as general treatments of molecular properties like partition.
Storer, Maria Chiara +1 more
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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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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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, 2012 The present feature article highlights the preparation of polymeric nanoparticles and initial attempts towards mimicking the structure of natural biomacromolecules by single chain folding of well-defined linear polymers through covalent and non-covalent ...
Altintas, O., Barner-Kowollik, C.
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Polyoxotungstates in Molecular Boxes of Purine Bases
Crystals, 2014 Three new compounds, (GuaH)4[W10O32](H2O)4 (1), (ThbH)3(H3O)[(W10O32](H2O)7.5 (2) and (ThbH)2[W6O19](H2O)2 (3) (GuaH = guaninium, thbH = theobrominium) were synthesized in acidified acetonitrile solutions.
Vladislav Kulikov, Gerd Meyer
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