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Innovations in Biomolecular Modeling and Simulations
RSC Biomolecular Sciences
Innovations in Biomolecular Modeling and Simulations
Edited by
Tamar Schlick
Tamar Schlick
New York University, USA
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Tamar Schlick
Tamar Schlick
New York University, USA
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Volume
1
DOI:
https://doi.org/10.1039/9781849735049
Hardback ISBN:
978-1-84973-461-5
PDF ISBN:
978-1-84973-504-9
No. of Pages:
380
Published online:
24 May 2012
Published in print:
01 May 2012
Book Chapter

Chapter 11: Top-down Mesoscale Models and Free Energy Calculations of Multivalent Protein-Protein and Protein-Membrane Interactions in Nanocarrier Adhesion and Receptor Trafficking

By
Jin Liu
Jin Liu
Department of Bioengineering, University of Pennsylvania
Philadelphia, PA 19104, USA
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;
Neeraj J. Agrawal
Neeraj J. Agrawal
Department of Chemical and Biomolecular Engineering, University of Pennsylvania
Philadelphia, PA 19104, USA
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;
David M. Eckmann
David M. Eckmann
Department of Bioengineering, University of Pennsylvania
Philadelphia, PA 19104, USA
Department of Anesthesiology and Critical Care, University of Pennsylvania
Philadelphia, PA 19104, USA
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;
Portonovo S. Ayyaswamy
Portonovo S. Ayyaswamy
Department of Mechanical Engineering and Applied Mechanics, University of Pennsylvania
Philadelphia, PA 19104, USA
[email protected]
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;
Ravi Radhakrishnan
Ravi Radhakrishnan
Department of Bioengineering, University of Pennsylvania
Philadelphia, PA 19104, USA
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Doi:
https://doi.org/10.1039/9781849735049-00272
Page range:
272 - 292

In this chapter we present a summary of recent applications of top-down mesoscale modeling to two biologically relevant problems: (1) adhesion of nanocarriers to cells mediated by multivalent receptor-ligand interactions in targeted drug delivery; (2) internalization of cell surface receptors in cells via the biological process of endocytosis. In particular, we focus on methods for computing absolute/relative free energies using these mesoscale models in order to facilitate direct comparison with experimental data.

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