Abstract
Monte Carlo (MC) simulations of a short peptide in bulk water and at charged and neutral surfaces were performed. To pursue the objective of finding whether or not the water structure around the peptide changes upon adsorption and how these changes affect the orientation of the peptide at the surface, the water structure around the peptide in the bulk and at charged and neutral surfaces were compared by analyzing the pair correlation functions (PCFs) between selected groups in the peptide and the surrounding water. In general, evidence was obtained that water is not homogeneously distributed over the peptide surface.
Recommended Citation
D. Song and D. Forciniti, "Monte Carlo Simulations of Peptide Adsorption on Solid Surfaces (Monte Carlo Simulations of Peptide Adsorption)," Journal of Chemical Physics, vol. 115, no. 17, pp. 8089 - 8100, American Institute of Physics, Nov 2001.
The definitive version is available at https://doi.org/10.1063/1.1409403
Department(s)
Chemical and Biochemical Engineering
Publication Status
Available Access
International Standard Serial Number (ISSN)
0021-9606
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2024 American Institute of Physics, All rights reserved.
Publication Date
01 Nov 2001
