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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Siani, P. [1] ; Khandelia, H. [2] ; Orsi, M. [3] ; Dias, L. G. [1]
Total Authors: 4
[1] Univ Sao Paulo, FFCLRP, Dept Quim, Av Bandeirantes 3900, BR-14040901 Ribeirao Preto, SP - Brazil
[2] Univ Southern Denmark, MEMPHYS Ctr Biomembrane Phys, Dept Phys & Chem, Odense - Denmark
[3] UWE Bristol, Fac Hlth & Appl Sci, Dept Appl Sci, Bristol, Avon - England
Total Affiliations: 3
Document type: Journal article
Source: Journal of Computer-Aided Molecular Design; v. 32, n. 11, p. 1259-1271, NOV 2018.
Web of Science Citations: 1

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. (AU)

FAPESP's process: 17/03204-7 - Development and application of coarse-graining force field in self-assembled systems
Grantee:Luis Gustavo Dias
Support Opportunities: Regular Research Grants
FAPESP's process: 13/08166-5 - Interfacial chemistry: drugs, peptides and ezymes interactions with membrane models
Grantee:Iolanda Midea Cuccovia
Support Opportunities: Research Projects - Thematic Grants