Biggs_5A8352EA-0CE8-4802-B75D-BAB7CBADD7CC.pdf (873.07 kB)
Characterizing the switching transitions of an adsorbed peptide by mapping the potential energy surface
journal contribution
posted on 2017-12-22, 10:45 authored by James A. Ross-Naylor, M. Mijajlovic, Hu Zhang, Mark BiggsPeptide adsorption occurs across technology, medicine, and nature. The functions of adsorbed peptides are related to their conformation. In the past, molecular simulation methods such as molecular dynamics have been used to determine key conformations of adsorbed peptides. However, the transitions between these conformations often occur too slowly to be modeled reliably by such methods. This means such transitions are less well understood. In the study reported here, discrete path sampling is used for the first time to study the potential energy surface of an adsorbed peptide (polyalanine) and the transition pathways between various stable adsorbed conformations that have been identified in prior work by two of the authors [Mijajlovic, M.; Biggs, M. J. J. Phys. Chem. C 2007, 111, 15839−15847]. Mechanisms for the switching of adsorbed polyalanine between the stable conformations are elucidated along with the energetics of these switches.
History
School
- Science
Department
- Chemistry
Published in
Journal of Physical Chemistry BCitation
ROSS-TAYLOR, J.A. ... et al, 2017. Characterizing the switching transitions of an adsorbed peptide by mapping the potential energy surface. Journal of Physical Chemistry B, 121(51), pp. 11455-11464.Publisher
© American Chemical SocietyVersion
- AM (Accepted Manuscript)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/Acceptance date
2017-12-06Publication date
2017Notes
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcb.7b10319ISSN
1520-6106eISSN
1520-5207Publisher version
Language
- en