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[Analysis Case] Evaluation of Molecular Permeability to Lipid Bilayers through Molecular Dynamics Calculations

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[Analysis Case] Evaluation of Molecular Permeability to Lipid Bilayers through Molecular Dynamics Calculations

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Insights into the permeability of molecules can be obtained from free energy calculations!

Our organization conducts evaluations of molecular permeability to lipid bilayers using molecular dynamics simulations. The free energy obtained from molecular dynamics calculations is an important value that contributes not only to predicting the stability of the system but also to understanding the material distribution and transport phenomena in systems with spatial and temporal fluctuations. For example, it is effective in gaining insights into the permeability of molecules across biological membranes. Using lipid bilayers in aqueous solvents as an example, we will introduce a case where the permeability of molecules in the membrane was discussed based on the free energy values when benzene and carbon dioxide were transported. [Measurement Methods and Processing Techniques] ■ Computational Science, AI, Data Analysis *For more details, please download the PDF or feel free to contact us.

Related Link - https://www.mst.or.jp/casestudy/tabid/1318/pdid/61…

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[Analysis Case] Evaluation of Molecular Permeability to Lipid Bilayers via Molecular Dynamics Calculations_C0663

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