Molecules, 2023 trans-3,4-Dihydroxyselenolane (DHS), a water-soluble cyclic selenide, exhibits selenoenzyme-like unique redox activities through reversible oxidation to the corresponding selenoxide.
Michio Iwaoka, Hajime Oba, Takeru Ito
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N-(2,3-Difluorophenyl)-2-fluorobenzamide
Molbank, 2023 The title compound N-(2,3-difluorophenyl)-2-fluorobenzamide or (Fo23) was obtained at high yield (88%) from the condensation reaction of 2-fluorobenzoyl chloride with 2,3-difluoroaniline using standard synthetic procedures.
Niall Hehir, John F. Gallagher
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Applied Sciences, 2023 Structural, conformational and spectroscopic investigations of the L-dopa molecule were made at the b3lyp/6-311++g** level using the Gaussian 09 software.
Rohit Kumar Yadav +2 more
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APPLICATIONS OF NMR AND THEORETICAL CALCULATIONS TO STUDY THE O-H∙∙∙N INTRAMOLECULAR HYDROGEN BOND EFFECT ON THE CONFORMATIONAL EQUILIBRIUM OF CIS-3-N-ETHYLAMINOCYCLOHEXANOL AND CIS-3-N,N-DIETHYLAMINOCYCLOHEXANOL [PDF]
Química Nova, 2023 Textbooks show that in cis-1,3-disubstituted cyclohexane molecule, the conformer with the substituents in the diaxial positions is higher in energy and hence, it presents a low population in the conformational equilibrium.
Paulo R. de Oliveira +4 more
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Side-chain conformational changes upon protein-protein association [PDF]
, 2010 Conformational changes upon protein-protein association are the key element of the binding mechanism. The study presents a systematic large-scale analysis of such conformational changes in the side chains.
Kirys, Tatsiana +3 more
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Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]
, 2015 Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia +10 more
core +4 more sources
Conformational Itinerary of Sucrose During Hydrolysis by Retaining Amylosucrase
Frontiers in Chemistry, 2019 By means of QM(DFT)/MM metadynamics we have unraveled the hydrolytic reaction mechanism of Neisseria polysaccharea amylosucrase (NpAS), a member of GH13 family.
Santiago Alonso-Gil +4 more
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Chiral Recognition of Flexible Melatonin Receptor Ligands Induced by Conformational Equilibria
Molecules, 2020 N-anilinoethylamides are a class of melatoninergic agents with the aniline portion mimicking the indole ring of the natural ligand and the ethylamide chain reproducing that of melatonin.
Gian Marco Elisi +9 more
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Molecules, 2020 The mechanism of reactions of silatranes and germatranes, and their bicyclic and monocyclic analogues with one molecule of methanol or ethanol, was studied at the Density Functional Theory (DFT) B3PW91/6-311++G(df,p) level of theory.
Denis Chachkov +2 more
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A user-friendly Matlab program and GUI for the pseudorotation analysis of saturated five-membered ring systems based on scalar coupling constants [PDF]
, 2008 Background: The advent of combinatorial chemistry has revived the interest in five-membered heterocyclic rings as scaffolds in pharmaceutical research. They are also the target of modifications in nucleic acid chemistry.
Hendrickx, Pieter, Martins, José
core +4 more sources