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Energy Landscapes of a Pair of Adsorbed Peptides

Lookup NU author(s): Dr Milan Mijajlovic

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Abstract

© 2020 American Chemical Society.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.

Publication metadata

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

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry B

Year: 2020

Volume: 124

Issue: 12

Pages: 2401-2409

Print publication date: 26/03/2020

Online publication date: 03/03/2020

Acceptance date: 22/02/2020

ISSN (print): 1520-6106

ISSN (electronic): 1520-5207

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jpcb.0c00859

DOI: 10.1021/acs.jpcb.0c00859

PubMed id: 32125854

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