Journal
Bioquímica
In Silico Structural Analysis of Protein Carbonylation by Lipid Derivatives

In Silico Structural Analysis of Protein Carbonylation by Lipid Derivatives

April 26, 2024

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

01:55 min
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Computational Design and Energy Optimization of Modified Amino Acids Reacting with Lipid Peroxidation Aldehydes

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Parameterization of Modified Amino Acid Residues into the Thioredoxin Protein Structure

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1Analytical Chemistry and Biomedicine Group, Exact and Natural Sciences Faculty,University of Cartagena, 2Analytical Chemistry and Biomedicine Group, Pharmaceutical Sciences Faculty,University of Cartagena, 3Pharmacology and Therapeutics Research Group,University of Cartagena

Summary

Here, we describe a protocol for the optimization and parameterization of amino acid residues modified with reactive carbonyl species, adaptable to protein systems. The protocol steps include structure design and optimization, charge assignments, parameter construction, and preparation of protein systems.

Article