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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
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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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Molecular Gas Phase Conformational Ensembles [PDF]
, 2023 . Accurately determining the global minima of a molecular structure is important in diverse scientific fields, including drug design, materials science, and chemical synthesis.
Susanta, Das, Kenneth M., Merz, Jr.
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