molecular dynamics – mycolab.ai

Molecular insights into the modulation of the 5HT 2A receptor by serotonin, psilocin, and the G protein subunit Gqα

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This study uses computer simulations to understand how psilocin (the active compound in magic mushrooms) and serotonin interact with a brain receptor called 5HT 2A R. The research shows that both molecules prefer to bind to a deeper part of the receptor rather than a shallower area, and that a protein called Gqα is essential for keeping the receptor in its active state. These findings could help scientists develop better medicines for depression and anxiety.

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.

Intrinsic determinants of prion protein neurotoxicity in Drosophila: from sequence to (dys)function

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Prion diseases are deadly brain conditions caused by misfolded proteins. This study used computer simulations and fruit fly experiments to understand how tiny changes in prion protein structure affect its ability to cause disease. Researchers found that proteins with flexible loops are more toxic, while those with more rigid structures cause less damage, suggesting new ways to develop treatments by stabilizing the protein’s structure.

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.

Interplay of precision therapeutics and MD study: Calocybe indica’s potentials against cervical cancer and its interaction with VEGF via octadecanoic acid

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Researchers discovered that an extract from the Calocybe indica mushroom effectively kills cervical cancer cells while leaving healthy immune cells unharmed. Using computer simulations, they identified that a compound in this mushroom called octadecanoic acid strongly binds to and blocks VEGF, a protein that helps cancer cells grow and spread. The extract reduced cancer cell movement by 50% and prevented cancer cells from forming colonies, suggesting this mushroom could become a new treatment option for cervical cancer.

Identification of potential neuroprotective compound from Ganoderma lucidum extract targeting microtubule affinity regulation kinase 4 involved in Alzheimer’s disease through molecular dynamics simulation and MMGBSA

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Researchers used computer simulations to test five compounds from Reishi mushrooms against Alzheimer’s disease. They found that two compounds, ganoderic acid A and ganoderenic acid B, showed strong potential for blocking a harmful protein involved in the disease. These findings suggest Reishi mushrooms could be a source for new Alzheimer’s treatments, though further laboratory testing is needed.

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

mycolabadmin

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.

Research Topic: molecular dynamics

Molecular insights into the modulation of the 5HT 2A receptor by serotonin, psilocin, and the G protein subunit Gqα

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

Intrinsic determinants of prion protein neurotoxicity in Drosophila: from sequence to (dys)function

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

Interplay of precision therapeutics and MD study: Calocybe indica’s potentials against cervical cancer and its interaction with VEGF via octadecanoic acid

Identification of potential neuroprotective compound from Ganoderma lucidum extract targeting microtubule affinity regulation kinase 4 involved in Alzheimer’s disease through molecular dynamics simulation and MMGBSA

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