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Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/27899

Title: Characterizing the switching transitions of an adsorbed peptide by mapping the potential energy surface
Authors: Ross-Naylor, James A.
Mijajlovic, M.
Zhang, Hu
Biggs, Mark J.
Issue Date: 2017
Publisher: © American Chemical Society
Citation: 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.
Abstract: Peptide 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.
Description: This paper is closed access until 6th December 2018.
Version: Published
DOI: 10.1021/acs.jpcb.7b10319
URI: https://dspace.lboro.ac.uk/2134/27899
Publisher Link: https://doi.org/10.1021/acs.jpcb.7b10319
ISSN: 1520-6106
Appears in Collections:Closed Access (Chemistry)

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