منابع مشابه
Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods.
Rapid yet accurate pKa prediction for druglike molecules is a key challenge in computational chemistry. This study uses PM6-DH+/COSMO, PM6/COSMO, PM7/COSMO, PM3/COSMO, AM1/COSMO, PM3/SMD, AM1/SMD, and DFTB3/SMD to predict the pKa values of 53 amine groups in 48 druglike compounds. The approach uses an isodesmic reaction where the pKa value is computed relative to a chemically related reference ...
متن کاملIn silico pKa prediction
The biopharmaceutical profile of a compound depends directly on the dissociation constants of its acidic and basic groups, commonly expressed as the negative decadic logarithm pKa of the acid dissociation constant (Ka). The acid dissociation constant (also protonation or ionization constant) Ka is an equilibrium constant defined as the ratio of the protonated and the deprotonated form of a comp...
متن کاملPrediction of accurate pKa values of some α-substituted carboxylic acids with low cost of computational methods
The acidity constants (pKa) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (C-PCM) solvation model. The gasphaseenergies at the Density Functional Theory (DFT-MPW1PW91) and solvation energies atHartree Fock (HF) are combined to estimate the pKa values which are very close to the experimentalvalues where, and ...
متن کاملPrediction of pKa values using the PM6 semiempirical method
The PM6 semiempirical method and the dispersion and hydrogen bond-corrected PM6-D3H+ method are used together with the SMD and COSMO continuum solvation models to predict pKa values of pyridines, alcohols, phenols, benzoic acids, carboxylic acids, and phenols using isodesmic reactions and compared to published ab initio results. The pKa values of pyridines, alcohols, phenols, and benzoic acids ...
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Fastest Fourier Transform in the West (FFTW) is an adaptive FFT library that generates highly efficient Discrete Fourier Transform (DFT) implementations. It is one of the fastest FFT libraries available and it outperforms many adaptive or hand-tuned DFT libraries. Its success largely relies on the huge search space spanned by several FFT algorithms and a set of compiler generated C code (called...
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ژورنال
عنوان ژورنال: ACS Omega
سال: 2020
ISSN: 2470-1343,2470-1343
DOI: 10.1021/acsomega.0c00904