In Silico Approaches to Design and Characterize Peptide-based Nanostructures

Globisch, Christoph; Isele, Marc; Peter, Christine; Jain, Alok

In Silico Approaches to Design and Characterize Peptide-based Nanostructures

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Datum

2019

Publikationstyp

Beitrag zu einem Sammelband

Publikationsstatus

Published

Erschienen in

KUMAR, Ashutosh, ed., Alok DHAWAN, ed.. Nanoparticle–Protein Corona : Biophysics to Biology. Cambridge: Royal Society of Chemistry, 2019, pp. 204-226. ISBN 978-1-78801-391-8. Available under: doi: 10.1039/9781788016308-00204

Zusammenfassung

Molecular dynamics (MD) simulations can show structural and dynamic details on an atomistic level in a native-like environment. Conventional atomistic MD simulations have been successfully applied to many problems, however, they often do not cover the necessary timescales to sufficiently explore conformational phase and reach convergence. In this study, we discuss two examples where we have employed atomistic simulations followed by either Hamiltonian replica exchange molecular dynamics (H-REMD) or coarse-grained (CG) simulations to identify the intrinsic details of nanostructure formation processes and the influence of various factors on them. We demonstrate that combining computational approaches or resolution levels is very useful to overcome the limitations of a single method, like pure atomistic simulations, while still keeping its advantages. However, it is very important to carefully select suitable methods, parameters and approaches to get meaningful results with sufficient accuracy.

Fachgebiet (DDC)

540 Chemie

Zitieren

ISO 690

GLOBISCH, Christoph, Marc ISELE, Christine PETER, Alok JAIN, 2019. In Silico Approaches to Design and Characterize Peptide-based Nanostructures. In: KUMAR, Ashutosh, ed., Alok DHAWAN, ed.. Nanoparticle–Protein Corona : Biophysics to Biology. Cambridge: Royal Society of Chemistry, 2019, pp. 204-226. ISBN 978-1-78801-391-8. Available under: doi: 10.1039/9781788016308-00204

BibTex

@incollection{Globisch2019Silic-46716,
  year={2019},
  doi={10.1039/9781788016308-00204},
  title={In Silico Approaches to Design and Characterize Peptide-based Nanostructures},
  isbn={978-1-78801-391-8},
  publisher={Royal Society of Chemistry},
  address={Cambridge},
  booktitle={Nanoparticle–Protein Corona : Biophysics to Biology},
  pages={204--226},
  editor={Kumar, Ashutosh and Dhawan, Alok},
  author={Globisch, Christoph and Isele, Marc and Peter, Christine and Jain, Alok}
}

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