ArticleJournal of biosciences2024
Comparative binding affinity and stability of PHA synthase from
Article in Journal of biosciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
Plastic productionwas almost 400.3million tonsworldwide in 2022,while bioplastics only accounted for 0.56% of the global plastic production. Polyhydroxyalkanoates (PHAs) are biodegradable and renewable polymers derived from bio-based sources that have the potential to replace traditional plastics. PHAs are naturally synthesized by bacteria and serve as carbon and energy reserves. However, the high production costs associated with PHAs have limited their commercialization and industrialization. Molecular dynamics (MD) simulations provide a comprehensive view of the interactions and binding between proteins and ligands, enabling a deeper understanding of the pharmacophoric interactions occurring within the binding site. By capturing the dynamic behavior of the ligand within the binding site, MDsimulations can provide information about the conformational space occupied by the ligand over time, which can help determine the stability of the protein-ligand complex. MD simulation of PHA synthases from
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