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Characterizing the switching transitions of an adsorbed peptide by mapping the potential energy surface

Lookup NU author(s): Dr Milan Mijajlovic



This is the authors' accepted manuscript of an article that has been published in its final definitive form by American Chemical Society, 2017.

For re-use rights please refer to the publisher's terms and conditions.


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.

Publication metadata

Author(s): Ross-Naylor JA, Mijajlovic M, Zhang H, Biggs MJ

Publication type: Article

Publication status: Published

Journal: The Journal of Physical Chemistry B

Year: 2017

Volume: 121

Issue: 51

Pages: 11455-11464

Print publication date: 28/12/2017

Online publication date: 06/12/2017

Acceptance date: 06/12/2017

Date deposited: 21/12/2017

ISSN (print): 1520-6106

ISSN (electronic): 1520-5207

Publisher: American Chemical Society


DOI: 10.1021/acs.jpcb.7b10319

Notes: The paper is an outcome of a research project on which I was the second supervisor to a PhD student during my postdoctoral appointment in Adelaide.


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