Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. system. Colorimetric and visual determination of ultratrace uranium concentrations based on the aggregation of amidoxime functionalized gold nanoparticles.
Semiempirical predictions along MM-MD simulations for phenol, tyrosine, and cysteine. Bálint Menczinger, Anikó Nemes, Csongor Szíjjártó, József Rábai. Considering its strong accuracy and its high computational efficiency, these pKa prediction calculations using atomic charges indicate a promising method for predicting amino acids' pKa in a protein environment. Beatriz F. Santos, Caroline F. Pereira, Mikaela P. Pinz, Aline R. Oliveira, George Brand, Ramesh Katla, Ethel A. Wilhelm, Cristiane Luchese, Nelson L.C.
From our benchmarks, the best combination to reproduce experimental pKa’s is to compute NPA atomic charge using the CPCM model at the B3LYP/3-21G and M062X/6-311G levels for alcohols (R2 = 0.995) and thiols (R2 = 0.986), respectively. Simone Strasser, Christina Wappl, Christian Slugovc. R2, MAD, and MAX ΔpKa results for the alcohol and thiol training sets depending on the DFT functionals (B3LYP, BLYP, M06, M06L, M062X, O3LYP, OLYP, PBE0, or PBE) and the basis sets (3-21G, 3-21+G, 6-31G, 6-31+G, 6-31G*, 6-31+G*, 6-31G**, 6-31+G**, 6-311G, 6-311+G, 6-311G*, 6-311+G*, 6-311G**, 6-311+G**, 6-311G(2df,2pd), 6-311+G(2df,2pd)).
Files available from the ACS website may be downloaded for personal use only. L. Self, Neil D. Dolinski, Manuel S. Zayas, Javier Read de Alaniz. This material is available free of charge via the Internet at http://pubs.acs.org/. Find NCBI SARS-CoV-2 literature, sequence, and clinical content: https://www.ncbi.nlm.nih.gov/sars-cov-2/. 2018 Aug 8;9(1):3155. doi: 10.1038/s41467-018-05115-6. Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines.
Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory.
When you look at the conjugate base of methanol the one carbon group is pushing its electrons towards the oxygen making the oxygen slightly more negative and therefore more reactive. Information. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article.
Coltro, Maria Fernanda Silva, Federico J.V. The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Convergence of Atomic Charges with the Size of the Enzymatic Environment. Preparation of (perfluoroalkyl)alkane thiols via Zemplén deacylation of fluorous (perfluoroalkyl)alkyl thioacetates. The AIBLHiCoS Method: Predicting Aqueous pKa Values from Gas-Phase Equilibrium Bond Lengths. Burcu Colak, Julio C. S. Da Silva, Thereza A. Soares, and Julien E. Gautrot . eCollection 2018 Apr 30.
Get the latest public health information from CDC: https://www.coronavirus.gov. Epub 2014 Jan 14. Art D. Bochevarov, Mark A. Watson, and Jeremy R. Greenwood , Dean M. Philipp . In the table below, pK a1 and pK a2 for water solutions at 25°C are given together with boiling and melting point, density and molecular weight, as well as number of carbon, hydrogen and oxygen atoms in each molecule.
In a first step toward the development of an efficient and accurate protocol to estimate amino acids’ pKa’s in proteins, we present in this work how to reproduce the pKa’s of alcohol and thiol based residues (namely tyrosine, serine, and cysteine) in aqueous solution from the knowledge of the experimental pKa’s of phenols, alcohols, and thiols. eCollection 2018 Feb 28. Aside from the qualitative comparison of the acid strength, we need a quantitative definition for the acid strength. Saha A, Neogy S, Rao DRM, Deb SB, Saxena MK, Tomar BS. Mol Biosyst. Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Adriana Pérez-González, Romina Castañeda-Arriaga, Brisa Verastegui, Mirzam Carreón-González, Juan Raúl Alvarez-Idaboy, Annia Galano. This is where the pKa comes into play. Xin Yang, Robert J. Rees, William Conway, Graeme Puxty, Qi Yang, and David A. Winkler . Users are Water has a pKa of 15.7 while methanol has a pKa of 16.
Optimized geometries of the alcohol and the thiol sets.
2016 Jul 21;120(28):5726-35. doi: 10.1021/acs.jpca.6b05040. | J Phys Chem B. Information about how to use the RightsLink permission system can be found at
Spin Crossover Behavior in a Series of Iron(III) Alkoxide Complexes. Moreover, the capability of semiempirical methods (AM1, RM1, PM3, and PM6) to also predict pKa’s of thiols, phenols, and alcohols is analyzed. Computing pKa Values in Different Solvents by Electrostatic Transformation. Beth A. Caine, Christophe Dardonville, and Paul L. A. Popelier .
Crina-Maria Ionescu, David Sehnal, Francesco L. Falginella, Purbaj Pant, Lukáš Pravda, Tomáš Bouchal, Radka Svobodová Vařeková, Stanislav Geidl, Jaroslav Koča. Prediction of pKa values using the PM6 semiempirical method. In a first step toward the development of an efficient and accurate protocol to estimate amino acids’ pKa’s in proteins, we present in this work how to reproduce the pKa’s of alcohol and thiol based residues (namely tyrosine, serine, and cysteine) in aqueous solution from the knowledge of the experimental pKa’s of phenols, alcohols, and thiols.
Beedle AEM, Mora M, Davis CT, Snijders AP, Stirnemann G, Garcia-Manyes S. Nat Commun. Alpha proton of ester pKa = 25 12. NIH 2019 Jun 26;24(13):2362. doi: 10.3390/molecules24132362.
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Researchers at the University of Washington report in the May 15 Journal of Neuroscience (Volume 20, RC75) the first direct evidence in mice that protein kinase A (PKA) signaling regulates both alcohol-seeking behavior and sensitivity to some of the effects of alcohol intoxication.
Considering its strong accuracy and its high computational efficiency, these pKa prediction calculations using atomic charges indicate a promising method for predicting amino acids’ pKa in a protein environment. Van Liem-Nguyen, Ulf Skyllberg, Kwangho Nam, Erik Björn. Makenzie Reynolds, Lucas M. Duarte, Wendell K.T. J Phys Chem A. Insight into the delivery channel and selectivity of multiple binding sites in bovine serum albumin towards naphthalimide–polyamine derivatives.
a values of thiols in a fast and reliable way.
2019 Feb 15;186(3):183. doi: 10.1007/s00604-019-3292-1. 2012 Oct;8(10):2484-93. doi: 10.1039/c2mb25122a. Forcing the reversibility of a mechanochemical reaction. This article is cited by
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