Coarse-grained molecular dynamics and continuum models for the transport of protein molecules

Author: Bacci, Marco
Published: Florence : Firenze University Press, 2014.
Physical Description: 1 electronic resource (134 pages).

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Series

Premio Tesi di dottorato ; 44.

Language Note

English

Restrictions on Access

Open Access Unrestricted online access

Summary

The present work makes use of coarse-grained molecular dynamics simulations and continuum models to investigate the behavior of biomolecules in experiments such as mechanical pulling and driven transport across nanopores. The approach reproduces the wide phenomenology of experiments and allows one to maintain the main features of the transport by modeling the process as a 1D dynamics in a suited potential of the mean force. The standard 1D continuum view is enriched by proposing a model for the description of the shape of isolated molecules based on a tensorial representation and Cauchy-Born rule. Results indicate limitations for unconstrained dynamics and appropriateness for driven ones.

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ISBN

9788866556947
9788866556930
9788892734173

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OAPEN Library.

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Creative Commons https://creativecommons.org/licenses/by/4.0/

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