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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Recent Advances in Mediator and Proton Relay Usage in Molecular Catalysis. [PDF]
Adv Sci (Weinh)The use of electron–proton transfer mediators, redox mediators, and proton relays in synergy with molecular catalysts in energy‐related small‐molecule and organic transformations is discussed, with a focus on recent advances. Linear free‐energy relationship and catalytic Tafel plots provide a systematic foundation for benchmarking these catalytic ...
Chi YL, Chuang WS, Lin JK, Wang YH.
europepmc +2 more sources
CHIMIA, 2006 A large number of models is available to predict physicochemical properties directly from the two-dimensional molecular structure. An alternative to conventional fragment methods is given by linear free-energy relationships (LFERs) employing ...
Gerrit Schüürmann +2 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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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
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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
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Anion–π interactions influence pKa values
Beilstein Journal of Organic Chemistry, 2011 Five 8-(4-R-phenyl)-1-naphthol derivatives were prepared by PdCl2-catalysed electrophilic aromatic substitution. The pKa' values for these 1,8-disubstituted arene naphthols have been measured in acetonitrile/water (R = NO2, 8.42; R = Cl, 8.52; R = H, 8 ...
Christopher J. Cadman, Anna K. Croft
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Kinetic evaluation of the solvolysis of isobutyl chloro- and chlorothioformate esters
Beilstein Journal of Organic Chemistry, 2011 The specific rates of solvolysis of isobutyl chloroformate (1) are reported at 40.0 °C and those for isobutyl chlorothioformate (2) are reported at 25.0 °C, in a variety of pure and binary aqueous organic mixtures with wide ranging nucleophilicity and ...
Malcolm J. D’Souza +4 more
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