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

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Abstract

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.

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Acknowledgements

PS thanks CNPq for a doctoral fellowship. Computations were carried out at USP High-Performance Computing (USP–HPC), on the Danish e-Infrastructure Cooperation (DeIC) supercomputer ABACUS 2.0, and local SGI cluster premises supported by FAPESP Grant (Process 2013/08166-5). This work is supported by FAPESP Grant (Process 2017/03204-7). HK is supported by Lundbeckfonden. LGD is grateful to CNPq for a research fellowship.

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Authors and Affiliations

  1. Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP), Universidade de São Paulo (USP), Av. Bandeirantes, 3900, Ribeirão Preto, SP, 14040-901, Brazil

    P. Siani & L. G. Dias

  2. MEMPHYS-Center for Biomembrane Physics, Department of Physics and Chemistry, University of Southern Denmark, Odense, Denmark

    H. Khandelia

  3. Department of Applied Sciences, Faculty of Health and Applied Sciences, University of the West England (UWE Bristol), Bristol, UK

    M. Orsi

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  1. P. Siani
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  2. H. Khandelia
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Correspondence to P. Siani.

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Siani, P., Khandelia, H., Orsi, M. et al. Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics. J Comput Aided Mol Des 32, 1259–1271 (2018). https://doi.org/10.1007/s10822-018-0164-4

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