Residue-based correlation between equilibrium and rate constants is an experimental formulation of the consistency principle for smooth structural changes of proteins [PDF]
Biophysics and Physicobiology, 2023 The consistency principle represents a physicochemical condition requisite for ideal protein folding. It assumes that any pair of amino acid residues in partially folded structures has an attractive short-range interaction only if the two residues are in
Daisuke Kohda +2 more
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Allosteric modulators of solute carrier function: a theoretical framework [PDF]
Frontiers in Physiology, 2023 Large-scale drug screening is currently the basis for the identification of new chemical entities. This is a rather laborious approach, because a large number of compounds must be tested to cover the chemical space in an unbiased fashion.
D. Boytsov +4 more
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A study of substituent effects on the NH bond in alkyl and aryl 4,6-disubstituted-3-cyano-2-pyridones [PDF]
Journal of the Serbian Chemical Society, 2007 Substituent effects on the IR stretching frequencies and 1H-NMR chemical shifts of the pyridone NH group in 4- and 6-disubstituted alkyl and aryl 3-cyano- 2-pyridones were investigated.
Mišić-Vuković Milica +4 more
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Extended Grunwald-Winstein Analysis - LFER Used to Gauge Solvent Effects in p-Nitrophenyl Chloroformate Solvolysis [PDF]
International Journal of Molecular Sciences, 2008 Specific rates of solvolysis at 25oC for p-nitrophenyl chloroformate (1) are analyzed using the extended (two-term) Grunwald-Winstein equation. For 39 solvents, the sensitivities (l = 1.68±0.06 and m = 0.46±0.04) towards changes in solvent nucleophilicity (l) and solvent ionizing power (m) obtained, are similar to those previously observed for phenyl ...
D’Souza, Malcolm J. +3 more
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Substituent effect on IR, 1H and 13C NMR spectral data in n-(substituted phenyl)-2-cyanoacetamides: A correlation study [PDF]
Chemical Industry and Chemical Engineering Quarterly, 2013 Linear free energy relationships (LFER) were applied to the IR, 1H and 13C NMR spectral data of N-(substituted phenyl)-2-cyanoacetamides. A variety of substituents were employed for phenyl substitution and fairly good correlations were obtained using ...
Marinković Aleksandar D. +5 more
doaj +1 more source
Assessment of atmospheric distribution of polychlorinated biphenyls and polycyclic aromatic hydrocarbons using polyparameter model [PDF]
Hemijska Industrija, 2011 Results of partial or total destruction of industrial plants, military targets, infrastructure, uncontrolled fires and explosions during the conflict period from 1991 to 1999, at the area of Western Balkans, were large amounts of hazardous organic ...
Turk-Sekulić Maja M. +4 more
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Molecular Plant-Microbe Interactions, 2008 Analysis of the regulators of the LacI family was performed in order to identify those potentially involved in pathogenicity of Erwinia chrysanthemi (Dickeya dadantii).
Frédérique Van Gijsegem +4 more
doaj +1 more source
Experimental and computational studies of fatty acid distribution networks [PDF]
, 2015 [Abstract] Unbalanced uptake of Omega 6/Omega 3 (ω-6/ω-3) ratios could increase chronic disease occurrences, such as inflammation, atherosclerosis, or tumor proliferation, and methylation methods for measuring the ruminal microbiome fatty acid (FA ...
Buendía-Rodríguez, Germán +8 more
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QSAR Analysis of Rocaglamide Derivatives Cytotoxic Activities Using LFER Hansch Model
Indonesian Journal of Cancer Chemoprevention, 2010 Rocaglamide derivatives are the compounds which have featuring cyclopenta[b]tetra-hydrobenzofuran skeleton. Until now it includes more than 50 naturally occurring derivatives. They were chosen to be interesting candidates for possible therapeutic agents primarily in the field of cancer chemotherapy due to their cytotoxic activities data against various
Firdayani Firdayani +4 more
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Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies [PDF]
, 2019 © 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters.
Almerico, Anna Maria +5 more
core +2 more sources