Pka Values | List of Frontiers open access articles

Original Research

Published on 26 May 2022

Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks

in Theoretical and Computational Chemistry

Fritz Mayr
Marcus Wieder
Oliver Wieder
Thierry Langer

Frontiers in Chemistry

doi 10.3389/fchem.2022.866585

11,490 views
36 citations

Original Research

Published on 19 Feb 2019

Carbon Acidity in Enzyme Active Sites

in Bioprocess Engineering

Michael D. Toney

Frontiers in Bioengineering and Biotechnology

doi 10.3389/fbioe.2019.00025

10,779 views
13 citations

Original Research

Published on 13 Jul 2018

An Experimental Validated Computational Method for pKa Determination of Substituted 1,2-Dihydroxybenzenes

in Chemical Physics and Physical Chemistry

Romina Romero
Pablo R. Salgado
César Soto
David Contreras
Victoria Melin

Frontiers in Chemistry

doi 10.3389/fchem.2018.00208

15,855 views
45 citations

Original Research

Published on 26 Apr 2023

Determination of the microscopic acid dissociation constant of piperacillin and identification of dissociated molecular forms

in Analytical Chemistry

Guoao Li
Yaling Wang
Chengyi Sun
Fei Liu

Frontiers in Chemistry

doi 10.3389/fchem.2023.1177128

6,282 views
3 citations

Original Research

Published on 18 Dec 2013

Toward a refined classification of class I dithiol glutaredoxins from poplar: biochemical basis for the definition of two subclasses

in Plant Physiology

Jérémy Couturier
Jean-Pierre Jacquot
Nicolas Rouhier

Frontiers in Plant Science

doi 10.3389/fpls.2013.00518

7,483 views
39 citations

Original Research

Published on 31 Jul 2019

The Thioredoxin-Regulated α-Amylase 3 of Arabidopsis thaliana Is a Target of S-Glutathionylation

in Plant Abiotic Stress

Libero Gurrieri
Luca Distefano
Claudia Pirone
Daniel Horrer
David Seung
Mirko Zaffagnini
Nicolas Rouhier
Paolo Trost
Diana Santelia
Francesca Sparla

Frontiers in Plant Science

doi 10.3389/fpls.2019.00993

5,959 views
31 citations

Original Research

Published on 24 Nov 2021

Basicity as a Thermodynamic Descriptor of Carbanions Reactivity with Carbon Dioxide: Application to the Carboxylation of α,β-Unsaturated Ketones

in Catalysis and Photocatalysis

Pietro Franceschi
Catia Nicoletti
Ruggero Bonetto
Marcella Bonchio
Mirco Natali
Luca Dell’Amico
Andrea Sartorel

Frontiers in Chemistry

doi 10.3389/fchem.2021.783993

5,059 views
7 citations

Articles

Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks

Carbon Acidity in Enzyme Active Sites

An Experimental Validated Computational Method for pKa Determination of Substituted 1,2-Dihydroxybenzenes

Determination of the microscopic acid dissociation constant of piperacillin and identification of dissociated molecular forms

Toward a refined classification of class I dithiol glutaredoxins from poplar: biochemical basis for the definition of two subclasses

The Thioredoxin-Regulated α-Amylase 3 of Arabidopsis thaliana Is a Target of S-Glutathionylation

Basicity as a Thermodynamic Descriptor of Carbanions Reactivity with Carbon Dioxide: Application to the Carboxylation of α,β-Unsaturated Ketones