Energy landscapes of a pair of adsorbed peptides

Ross-Naylor, JA, Mijajlovic, M and Biggs, MJ ORCID: https://orcid.org/0000-0002-2131-3677, 2020. Energy landscapes of a pair of adsorbed peptides. The Journal of Physical Chemistry B, 124 (12), pp. 2401-2409. ISSN 1520-6106

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Abstract

The wide relevance of peptide adsorption in natural and synthetic contexts means it has attracted much attention. Molecular dynamics (MD) simulation has been widely used in these endeavors. Much of this has focused on single peptides due to the computational effort required to capture the rare events that characterize their adsorption. This focus is, however, of limited practical relevance as in reality, most systems of interest operate in the nondilute regime where peptides will interact with other adsorbed peptides. As an alternative to MD simulation, we have used energy landscape mapping (ELM) to investigate two met-enkephalin molecules adsorbed at a gas/graphite interface. Major conformations of the adsorbed peptides and the connecting transition states are elucidated along with the associated energy barriers and rates of exchange. The last of these makes clear that MD simulations are currently of limited use in probing the co-adsorption of two peptides, let alone more. The constant volume heat capacity as a function of temperature is also presented. Overall, this study represents a significant step toward characterizing peptide adsorption beyond the dilute limit.

Item Type:	Journal article
Publication Title:	The Journal of Physical Chemistry B
Creators:	Ross-Naylor, J.A., Mijajlovic, M. and Biggs, M.J.
Publisher:	American Chemical Society
Date:	2020
Volume:	124
Number:	12
ISSN:	1520-6106
Identifiers:	Number Type 10.1021/acs.jpcb.0c00859 DOI 1321654 Other
Divisions:	Schools > School of Science and Technology
Record created by:	Linda Sullivan
Date Added:	30 Apr 2020 14:06
Last Modified:	31 May 2021 15:06
URI:	https://irep.ntu.ac.uk/id/eprint/39770

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