Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS,min) Calculations: The Isoelectric Points of Amino Acids as a Case Study-Reference-Cited by-同舟云学术

Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS,min) Calculations: The Isoelectric Points of Amino Acids as a Case Study

Published:2020-02-28 Issue:3 Volume:60 Page:1445-1452
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Sandoval-Lira Jacinto¹²,Mondragón-Solórzano Gustavo¹²,Lugo-Fuentes Leonardo I.³,Barroso-Flores Joaquín¹²^ORCID

Affiliation:

1. Centro Conjunto de Investigación en Quı́mica Sustentable UAEM-UNAM, Carretera Toluca-Atlacomulco Km. 14.5, Unidad San Cayetano, Toluca de Lerdo 50200, México

2. Instituto de Quı́mica, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, CDMX 04510, México

3. Departamento de Quı́mica, División de Ciencias Naturales y Exactas, Universidad de Guanajuato, Noria Alta S/N, Guanajuato 36050, México

Funder

Direcci?n General de Asuntos del Personal Acad?mico, Universidad Nacional Aut?noma de M?xico

Consejo Nacional de Ciencia y Tecnolog?a

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b01173

Reference36 articles.

1. First-Principles Prediction of the pKas of Anti-inflammatory Oxicams

2. The Distal Effect of Electron-Withdrawing Groups and Hydrogen Bonding on the Stability of Peptide Enolates

3. Validation of the Distal Effect of Electron-Withdrawing Groups on the Stability of Peptide Enolates and Its Exploitation in the Controlled Stereochemical Inversion of Amino Acid Derivatives

4. Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods

5. pKa Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures

Cited by 28 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Theoretical Investigation on Proton Transfer Directionality and Dynamics Behavior of 3-(Benzo[d]thiazol-2-yl)-2-hydroxy-5-methoxybenzaldehyde with Two Asymmetric Proton Acceptors;The Journal of Physical Chemistry A;2024-09-12

2. A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn;The Journal of Chemical Physics;2024-08-27

3. Elucidating Mechanism and Selectivity in Pyridine Functionalization Through Silylium Catalysis;Chemistry – A European Journal;2024-08-23

4. Synergistic Buried Interface Regulation of Tin–Lead Perovskite Solar Cells via Co-Self-Assembled Monolayers;ACS Nano;2024-08-22

5. High-Throughput Screening and Prediction of Nucleophilicity of Amines Using Machine Learning and DFT Calculations;Journal of Chemical Information and Modeling;2024-08-08