Multiscale modeling of diffusive transport phenomena.

Bodrenko I., Milenkovic S., Acosta-Gutierrez S., Ceccarelli M.

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V - Biofisica e fisica medica
GSSI Ex ISEF - Aula B - Lunedì 23 h 15:00 - 19:00
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One of the challenges of modern medicine is the discovery of antinfectives to combat bacteria inherently resistant because of the low permeation of their cell membrane. In this contribution I will summarize our effort to combine diverse numerical simulation techniques for quantifying the transport of molecules through nanometric protein pores of the cell membranes. By applying a multi-scale approach, we moved from the microscopic details of molecules, namely the molecular properties related to specific chemical groups, to the macroscopic diffusive flux of molecules through nanopores, determined by the free energy landscape and the local diffusion coefficient.

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