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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 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.7b10319
Version: Accepted version
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:Published Articles (Chemistry)

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