Results 1 to 10 of about 596,536 (272)
Importance of the 2,6-Difluorobenzamide Motif for FtsZ Allosteric Inhibition: Insights from Conformational Analysis, Molecular Docking and Structural Modifications [PDF]
Molecules, 2023 A conformational analysis and molecular docking study comparing 2,6-difluoro-3-methoxybenzamide (DFMBA) with 3-methoxybenzamide (3-MBA) has been undertaken for investigating the known increase of FtsZ inhibition related anti S.
Thibaut Barbier +4 more
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Synthesis, Conformational Analysis and ctDNA Binding Studies of Flavonoid Analogues Possessing the 3,5-di-tert-butyl-4-hydroxyphenyl Moiety [PDF]
Antioxidants, 2022 Flavanones and their biochemical precursors, chalcones, are naturally occurring compounds and consist of privileged scaffolds used in drug discovery due to their wide range of biological activities.
Andromachi Tzani +6 more
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Conformalized survival analysis
Journal of the Royal Statistical Society Series B: Statistical Methodology, 2023 AbstractIn this paper, we develop an inferential method based on conformal prediction, which can wrap around any survival prediction algorithm to produce calibrated, covariate-dependent lower predictive bounds on survival times. In the Type I right-censoring setting, when the censoring times are completely exogenous, the lower predictive bounds have ...
Emmanuel Candès, Lihua Lei, Zhimei Ren
openaire +4 more sources
Exploring Helical Folding in Oligomers of Cyclopentane‐Based ϵ‐Amino Acids: A Computational Study
ChemistryOpen, 2022 The conformational preferences of oligopeptides of an ϵ‐amino acid (2‐((1R,3S)‐3‐(aminomethyl)cyclopentyl)acetic acid, Amc5a) with a cyclopentane substituent in the Cβ−Cγ−Cδ sequence of the backbone were investigated using DFT methods in chloroform and ...
Prof. Dr. Hae Sook Park +1 more
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Structural effects of meso-halogenation on porphyrins
Beilstein Journal of Organic Chemistry, 2021 The use of halogens in the crystal engineering of supramolecular porphyrin assemblies has been a topic of strong interest over the past decades. With this in mind we have characterized a series of direct meso-halogenated porphyrins using single crystal X-
Keith J. Flanagan +10 more
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Crystals, 2021 The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)bis(hydrazin-2-yl-1-ylidene))bis(methanylylidene))diphenol 4, characterization, and the DFT studies of the reported compound.
Zainab M. Almarhoon +5 more
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The effect of chlorination of nucleotide bases on the conformational properties of thymidine monophosphate [PDF]
The Ukrainian Biochemical Journal, 2015 Recent studies on Escherichia coli bacteria cultivation, in which DNA thymine was replaced with 5-chlorouracil have refreshed the problem of understanding the changes to physical properties of DNA monomers resultant from chemical modifications.
T. M. Mukhina, T. Yu. Nikolaienko
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Molecules, 2021 Experimental and theoretical conformational analysis of N-methyl-N-[2-(diphenylphosphoryl)ethyl]diphenylphosphorylacetamide, N-butyl-N-[2-(diphenylphosphoryl)ethyl]diphenylphosphorylacetamide, and N-octyl-N-[2-(diphenylphosphoryl)ethyl ...
Anastasiia Kuznetsova +4 more
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INSIGHT INTO THE CONFORMATIONAL SPACE OF N-BENZYL-N-(FURAN-2-YLMETHYL)ACETAMIDE BY NMR SPECTROSCOPY AND DFT CALCULATIONS [PDF]
Química Nova, 2021 In this study, the conformational behavior of N-benzyl-N-(furan-2-ylmethyl) acetamide in chloroform was addressed by using a combined experimental/theoretical strategy using NMR spectroscopy and quantum chemical calculations.
Jeisson D. Corredor Montaña +5 more
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NMR-Verified Dearomatization of 5,7-Substituted Pyrazolo[1,5-a]pyrimidines
Molecules, 2023 Tetrahydropyrazolo[1,5-a]pyrimidine (THPP) is an attractive scaffold for designing biologically active compounds. The most obvious way to obtain such compounds is to reduce pyrazolopyrimidines with complex hydrides, because the pyrimidine ring is reduced
Daria Novikova +5 more
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