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Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics

Paulo, Siani; Khandelia, H.; Orsi, Mario; Dias, Luis G

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Authors

Siani Paulo

H. Khandelia

Mario Orsi Mario.Orsi@uwe.ac.uk
Senior Lecturer in Maths Supporting Science

Luis G Dias



Abstract

© 2018, Springer Nature Switzerland AG. We present a new coarse-grained (CG) model of cholesterol (CHOL) for the electrostatic-based ELBA force field. A distinguishing feature of our CHOL model is that the electrostatics is modeled by an explicit point dipole which interacts through an ideal vacuum permittivity. The CHOL model parameters were optimized in a systematic fashion, reproducing the electrostatic and nonpolar partitioning free energies of CHOL in lipid/water mixtures predicted by full-detailed atomistic molecular dynamics simulations. The CHOL model has been validated by comparison to structural, dynamic and thermodynamic properties with experimental and atomistic simulation reference data. The simulation of binary DPPC/cholesterol mixtures covering the relevant biological content of CHOL in mammalian membranes is shown to correctly predict the main lipid behavior as observed experimentally.

Journal Article Type Article
Acceptance Date Sep 12, 2018
Online Publication Date Oct 26, 2018
Publication Date Nov 1, 2018
Deposit Date Oct 26, 2018
Publicly Available Date Oct 27, 2019
Journal Journal of Computer-Aided Molecular Design
Print ISSN 0920-654X
Electronic ISSN 1573-4951
Publisher Springer (part of Springer Nature)
Peer Reviewed Peer Reviewed
Volume 32
Issue 11
Pages 1259-1271
DOI https://doi.org/10.1007/s10822-018-0164-4
Keywords cholesterol, DPPC, coarse-grained, lipid bilayers, molecular dynamics, diffusion
Public URL https://uwe-repository.worktribe.com/output/857629
Publisher URL https://doi.org/10.1007/s10822-018-0164-4
Related Public URLs https://doi.org/10.1007/s10822-018-0164-4
Additional Information Additional Information : The final publication is available at Springer via https://doi.org/10.1007/s10822-018-0164-4.
Contract Date Oct 26, 2018

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