Cargando…

Enhancing Carbon Acid pK(a) Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values

The prediction of the aqueous pK(a) of carbon acids by Quantitative Structure Property Relationship or cheminformatics-based methods is a rather arduous problem. Primarily, there are insufficient high-quality experimental data points measured in homogeneous conditions to allow for a good global mode...

Descripción completa

Detalles Bibliográficos
Autores principales:	Plante, Jeffrey, Caine, Beth A., Popelier, Paul L. A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7922142/ https://www.ncbi.nlm.nih.gov/pubmed/33671348 http://dx.doi.org/10.3390/molecules26041048

Ejemplares similares

Experiment stands corrected: accurate prediction of the aqueous pK(a) values of sulfonamide drugs using equilibrium bond lengths
por: Caine, Beth A., et al.
Publicado: (2019)

Prediction of Aqueous pK(a) Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths
por: Caine, Beth A., et al.
Publicado: (2018)

Aqueous pK(a) prediction for tautomerizable compounds using equilibrium bond lengths
por: Caine, Beth A., et al.
Publicado: (2020)

Accurately Predicting Protein pK(a) Values Using Nonequilibrium Alchemy
por: Wilson, Carter J., et al.
Publicado: (2023)

tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes
por: Balcells, David, et al.
Publicado: (2020)

Theoretical Prediction of Hydrogen-Bond Basicity pK(BHX) Using Quantum Chemical Topology Descriptors
por: Green, Anthony J., et al.
Publicado: (2014)

SophosQM: Accurate Binding Affinity Prediction in Compound Optimization
por: Guareschi, Riccardo, et al.
Publicado: (2023)

Reliable and accurate prediction of basic pK[Formula: see text] values in nitrogen compounds: the pK[Formula: see text] shift in supramolecular systems as a case study
por: Alcázar, Jackson J., et al.
Publicado: (2023)

Using imputation to provide harmonized longitudinal measures of cognition across AIBL and ADNI
por: Shishegar, Rosita, et al.
Publicado: (2021)

Accurate pK(a) Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values
por: Zuchniarz, Joshua, et al.
Publicado: (2022)

Development of Methods for the Determination of pK(a) Values
por: Reijenga, Jetse, et al.
Publicado: (2013)

QM/MM Calculations with deMon2k
por: Salahub, Dennis R., et al.
Publicado: (2015)

Anion–π interactions influence pK(a) values
por: Cadman, Christopher J, et al.
Publicado: (2011)

β-amyloid PET harmonisation across longitudinal studies: Application to AIBL, ADNI and OASIS3
por: Bourgeat, Pierrick, et al.
Publicado: (2022)

QM93: experimental highlights and outlook
por: Quercigh, Emanuele
Publicado: (1993)

Impact of Mild Head Injury on Neuropsychological Performance in Healthy Older Adults: Longitudinal Assessment in the AIBL Cohort
por: Albrecht, Matthew A., et al.
Publicado: (2016)

pKD: re-designing protein pK(a) values
por: Tynan-Connolly, Barbara M., et al.
Publicado: (2006)

Predicting pK(a) values from EEM atomic charges
por: Vařeková, Radka Svobodová, et al.
Publicado: (2013)

Membrane Environment Modulates the pK(a) Values of Transmembrane Helices
por: Panahi, Afra, et al.
Publicado: (2015)

Experimental pK (a) Value Determination of All Ionizable Groups of a Hyperstable Protein
por: Raum, Heiner N., et al.
Publicado: (2019)

Quantenmechanik: QM I
por: Schwabl, Franz
Publicado: (1998)

Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region
por: Jindal, Garima, et al.
Publicado: (2016)

Formic and acetic acid pK(a) values increase under nanoconfinement
por: Sit, Izaac, et al.
Publicado: (2023)

A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pK(a) Predictions in Proteins
por: Reis, Pedro B.P.S., et al.
Publicado: (2022)

QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase
por: Prejanò, Mario, et al.
Publicado: (2018)

Comparative Computational Approach To Study Enzyme Reactions Using QM and QM-MM Methods
por: Yildiz, Ibrahim, et al.
Publicado: (2018)

QM/QM studies for Michael reaction in coronavirus main protease (3CL(Pro))
por: Taranto, Alex G., et al.
Publicado: (2008)

Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling
por: Boz, Esra, et al.
Publicado: (2021)

Follow-up plasma apolipoprotein E levels in the Australian Imaging, Biomarkers and Lifestyle Flagship Study of Ageing (AIBL) cohort
por: Gupta, Veer B, et al.
Publicado: (2015)

Multinuclear Nuclear Magnetic Resonance Spectroscopy Is Used to Determine Rapidly and Accurately the Individual pK(a) Values of 2-Deoxystreptamine, Neamine, Neomycin, Paromomycin, and Streptomycin
por: Alkhzem, Abdulaziz H., et al.
Publicado: (2021)

Benchmarking pK(a )prediction
por: Davies, Matthew N, et al.
Publicado: (2006)

In silico pK(a) prediction
por: Körner, Robert, et al.
Publicado: (2012)

Observation of the decay $\Xi^-_b \to pK^- K^-$
por: Mathad, Abhijit
Publicado: (2017)

Theoretical overview QM '04
por: Wiedemann, Urs Achim
Publicado: (2004)

Spectrophotometric Determination of the Thermodynamic pK Value of Picric Acid in Water at 25 °C
por: Davis, Marion Maclean, et al.
Publicado: (1963)

Calculated pK(a) Values for a Series of Aza- and Deaza-Modified Nucleobases
por: Mlotkowski, Alan J., et al.
Publicado: (2023)

Search for CP violation using triple product asymmetries in $\Lambda^{0}_{b}\to pK^{-}\pi^{+}\pi^{-}$, $\Lambda^{0}_{b}\to pK^{-}K^{+}K^{-}$ and $\Xi^{0}_{b}\to pK^{-}K^{-}\pi^{+}$ decays
por: Aaij, Roel, et al.
Publicado: (2018)

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
por: Kulik, Heather J., et al.
Publicado: (2016)

QM-symex, update of the QM-sym database with excited state information for 173 kilo molecules
por: Liang, Jiechun, et al.
Publicado: (2020)

Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis
por: Pérez-Barcia, Álvaro, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_kdj6gtqcfg38706anj79l060tp