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Using intrinsic surfaces to calculate the free-energy change when nanoparticles adsorb on membranes.

Klug, Joaquín, Triguero, Carles orcid logoORCID: 0000-0002-2923-6821, Del Pópolo, Mario G. and Tribello, Gareth A. orcid logoORCID: 0000-0002-4763-9317 (2018) Using intrinsic surfaces to calculate the free-energy change when nanoparticles adsorb on membranes. Journal of Physical Chemistry B, 122 (24). pp. 6417-6422. ISSN 1520-5207

Abstract
A reaction coordinate that can be used when investigating binding to dynamical surfaces with molecular dynamics is introduced. This coordinate measures the distance between the adsorbate and an isocontour in a density field. Furthermore, the coordinate is continuous so simulation biases that are a function of this coordinate can be added to the Hamiltonian to increase the rate of adsorption/desorption. The efficacy of this new coordinates is demonstrated by performing metadynamics simulations to measure the strength with which a hydrophilic nanoparticle binds to a lipid bilayer. An investigation of the binding mechanism that is performed using the coordinate demonstrates that the lipid bilayer undergoes a series of concerted changes in structure as the nanoparticle binds.
Metadata
Item Type:Article (Published)
Refereed:Yes
Subjects:UNSPECIFIED
DCU Faculties and Centres:DCU Faculties and Schools > Faculty of Science and Health > School of Chemical Sciences
Publisher:American Chemical Society
Official URL:https://dx.doi.org/10.1021/acs.jpcb.8b03661
Copyright Information:© 2018 American Chemical Society
Funders:EC-H2020-MSC-RISE-2014 programme, through project 643998 ENACT. JK, CT and GAT, EPSRC (Grants EP/P005004/1 and EP/L025124/1), CONICET, SECTyP-UNCUYO,, FONCyT (PICT-2012-2759)
ID Code:27053
Deposited On:31 May 2022 10:35 by Vidatum Academic . Last Modified 31 May 2022 10:35
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