Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.physa.2005.11.033
Title: Computational analysis of binding free energies between peptides and single-walled carbon nanotubes
Authors: Cheng, Y.
Liu, G.R. 
Li, Z.R.
Lu, C.
Keywords: Binding
Free energy
Molecular dynamics
Peptides
SWCNTs
Issue Date: 15-Jul-2006
Source: Cheng, Y., Liu, G.R., Li, Z.R., Lu, C. (2006-07-15). Computational analysis of binding free energies between peptides and single-walled carbon nanotubes. Physica A: Statistical Mechanics and its Applications 367 : 293-304. ScholarBank@NUS Repository. https://doi.org/10.1016/j.physa.2005.11.033
Abstract: Coating carbon nanotubes (CNTs) with peptides can solubilize the nanotubes in water solvent. To explore the utilization of CNTs in solvent and the affinities of CNTs for different peptides, binding free energies of peptides to single-walled carbon nanotubes (SWCNTs) are calculated and analyzed. The interactions between different peptides and SWCNTs are simulated using molecular dynamics (MD) methods. The binding free energies of peptides onto the outer-surface of the SWCNTs are then estimated based on thermodynamics theory. The estimated results of binding free energies are qualitatively comparable to binding affinities observed in experiments. Furthermore, the conformations of the binding peptides, as well as the energetic contributions to total binding free energies are analyzed to reveal the physical mechanisms of the interactions, which would be difficult to observe using experimental approaches. The van der Waals interaction is found to play a key role in binding of peptides to SWCNTs. Other effects such as hydrophobicity and aromatic rings of peptides are also examined. The findings of this study provide better understanding of the binding strength between proteins and CNTs, and therefore have potential applications in both scientific research and in industry for controlling CNT self-assembly, designing bio-functionalized CNTs as biosensors, and drug and gene delivery devices. © 2005 Elsevier B.V. All rights reserved.
Source Title: Physica A: Statistical Mechanics and its Applications
URI: http://scholarbank.nus.edu.sg/handle/10635/59756
ISSN: 03784371
DOI: 10.1016/j.physa.2005.11.033
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

36
checked on Dec 7, 2017

WEB OF SCIENCETM
Citations

33
checked on Nov 22, 2017

Page view(s)

26
checked on Dec 11, 2017

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.