Conformational sampling and polarization of Asp26 in pKacalculations of thioredoxin-Reference-Cited by-同舟云学术

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Conformational sampling and polarization of Asp26 in pKacalculations of thioredoxin

Published:2019-03 Issue:6 Volume:87 Page:467-477
ISSN:0887-3585
Container-title:Proteins: Structure, Function, and Bioinformatics
language:en
Short-container-title:Proteins

Author:

Gomez Aharon¹^ORCID,Vöhringer‐Martinez Esteban¹^ORCID

Affiliation:

1. Departamento de Físico‐Química, Facultad de Ciencias QuímicasUniversidad de Concepción Concepción Chile

Funder

FONDECYT

Publisher

Wiley

Subject

Molecular Biology,Biochemistry,Structural Biology

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/prot.25668

Reference54 articles.

1. Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process

2. Calculations of enzymic reactions: calculations of pKa, proton transfer reactions, and general acid catalysis reactions in enzymes

3. Empirical relationships between protein structure and carboxyl pKa values in proteins

4. Protein Ionizable Groups: pK Values and Their Contribution to Protein Stability and Solubility

5. Amino acid residues adjacent to the catalytic cavity of tetramer l -asparaginase II contribute significantly to its catalytic efficiency and thermostability

Cited by 5 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. A Comprehensive Study of Factors Affecting the Prediction of the pK_a Shift of Asp₂₆ in Thioredoxin Protein;The Journal of Physical Chemistry B;2024-07-18

2. The tale of HORTON: Lessons learned in a decade of scientific software development;The Journal of Chemical Physics;2024-04-23

3. Computational study of p$$\varvec{K}_\text{a}$$ shift of aspartate residue in thioredoxin: role of conformational sampling;Journal of Chemical Sciences;2023-07-26

4. Molecular Dockings and Molecular Dynamics Simulations Reveal the Potency of Different Inhibitors against Xanthine Oxidase;ACS Omega;2021-04-22

5. Quantum-Chemical ab initio Study of Side Chain pKa of Linear and Cyclic Lysine Dipeptides;Journal of Computational Biophysics and Chemistry;2020-07-29

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