Computational prediction of the pKas of small peptides through Conceptual DFT descriptors-Reference-Cited by-同舟云学术

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Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

Published:2017-03 Issue: Volume:671 Page:138-141
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Frau Juan,Hernández-Haro Noemí,Glossman-Mitnik Daniel

Funder

CIMAV

Consejo Nacional de Ciencia y Tecnología

Ministerio de Economía y Competitividad

European Fund for Regional Development

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference42 articles.

1. Advanced glycation endproducts—role in pathology of diabetic complications

2. Advanced glycation end products and neurodegenerative diseases: Mechanisms and perspective

3. Advanced glycation endproducts (AGEs): pharmacological inhibition in diabetes

4. Empirically Fitted Parameters for Calculating pKa Values with Small Deviations from Experiments Using a Simple Computational Strategy

5. Quantum mechanical based approaches for predicting pKa values of carboxylic acids: evaluating the performance of different strategies

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2. Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G;Theoretical Chemistry Accounts;2023-08-21

3. Quantitative In Silico Prediction of the Rate of Protodeboronation by a Mechanistic Density Functional Theory-Aided Algorithm;The Journal of Physical Chemistry A;2023-03-14

4. Cellmetry: A first‐principle pK _a determination by plane‐wave functions;International Journal of Quantum Chemistry;2022-11-14

5. Mass transfer role in electropolishing of carbone steel in H3PO4 containing amino acids: Electrochemical, computational, SEM/EDX, and stylus profilometer investigation;Alexandria Engineering Journal;2022-08

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