Research Keyword: molecular dynamics

Biomass carbon mining to develop nature-inspired materials for a circular economy

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This paper explains how we can turn waste biomass from agriculture and industry into valuable materials to replace petroleum-based products. By using computational methods and artificial intelligence, researchers can design more efficient processes to convert plant and animal waste into bioplastics, chemicals, and building materials. Over 100 companies are already successfully doing this, creating products from waste coffee grounds, seaweed, agricultural residue, and other biomass sources.

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If you cannot see it, is it still there? – Ensemble refinement of invisible protein segments

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Scientists studying protein structures using X-ray crystallography often face a problem: flexible parts of proteins don’t show up clearly in their images and get left out of molecular models. This paper demonstrates a new technique called ensemble refinement that can visualize these ‘invisible’ flexible regions by creating multiple model versions simultaneously. Using a mushroom enzyme that produces psilocybin as an example, researchers show that this approach reveals how protein parts actually move and change shape, providing better understanding of how proteins function.

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In Vitro and Computational Response of Differential Catalysis by Phlebia brevispora BAFC 633 Laccase in Interaction with 2,4-D and Chlorpyrifos

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Scientists studied how a special enzyme called laccase from a white rot fungus can break down two common pesticides: 2,4-D (a herbicide) and chlorpyrifos (an insecticide). Using both laboratory tests and computer simulations, they found that the enzyme works better at room temperature and in acidic conditions, and that it can break down chlorpyrifos more effectively than 2,4-D. This research suggests these enzymes could be useful tools for cleaning up soil and water contaminated by pesticides.

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In Vitro and Computational Response of Differential Catalysis by Phlebia brevispora BAFC 633 Laccase in Interaction with 2,4-D and Chlorpyrifos

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Scientists studied how two common pesticides (2,4-D and chlorpyrifos) interact with an enzyme called laccase produced by a white rot fungus. Using laboratory tests and computer simulations, they found that the fungus can survive exposure to these pesticides while still producing active laccase. Importantly, chlorpyrifos actually increased the enzyme’s activity, suggesting it could be useful for breaking down pesticide-contaminated soil and water.

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