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

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Bacci, M.; 2014; Coarse-grained molecular dynamics and continuum models for the transport of protein molecules. Firenze, Firenze University Press.


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

Marco Bacci
University of Zurich , Switzerland

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DOI: 10.36253/978-88-6655-694-7 Series: Premio Tesi di Dottorato ISSN 2612-8039 (print) - ISSN 2612-8020 (online)

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© 2014 Author(s)
Published by Firenze University Press

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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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Publication year: 2014

Price: 9,90 €

Pages: 134

ISSN print: 2612-8039

ISBN: 978-88-6655-693-0

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Publication year: 2014

Pages: 134

ISSN online: 2612-8020

e-ISBN: 978-88-6655-694-7

DOI: 10.36253/978-88-6655-694-7

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© 2014 Author(s)
Content licence CC BY 4.0
Metadata licence CC0 1.0

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Publication year: 2014

ISSN online: 2612-8020

e-ISBN: 978-88-9273-417-3

DOI: 10.36253/978-88-6655-694-7

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© 2014 Author(s)
Content licence CC BY 4.0
Metadata licence CC0 1.0