Coarse-grained molecular dynamics and continuum models for the transport of protein molecules
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 t...
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| Main Author: | |
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| Format: | Electronic Book Chapter |
| Language: | English |
| Published: |
Florence
Firenze University Press
2014
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| Series: | Premio Tesi di Dottorato
44 |
| Subjects: | |
| Online Access: | OAPEN Library: download the publication OAPEN Library: description of the publication |
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| 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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| Physical Description: | 1 electronic resource (134 p.) |
| ISBN: | 978-88-6655-694-7 9788866556947 9788866556930 9788892734173 |
| Access: | Open Access |