Contact
    Start Publications Tuning the hydrophobicity of a coarse grained model of ...
    ←  Publication Finder
    KSV NIMA

    Tuning the hydrophobicity of a coarse grained model of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine using the experimental octanol-water partition coefficient

    Year: 2020

    Journal: J. Mol. Liq., Volume 319, DEC 1

    Authors: Souza, Lucas M. P.; Souza, Felipe R.; Reynaud, Franceline; Pimentel, Andre S.

    Organizations: CNPqConselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPQ) [465259/2014-6, 302554/2017-3]; FAPESPFundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [2014/50983-3]; FAPERJFundacao Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio De Janeiro (FAPERJ) [210.558/2015, E-26/010.001241/2016, 210.124/2018, E-26/010.000983/2019]; CAPESCoordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES) [001]; CNPq/LNCC/Santos Dumont supercomputer facility [195785]; Brazilian Center for Research in Energy and Materials [20170347, 20180220]; FAPERJFundacao Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio De Janeiro (FAPERJ)

    Keywords: Hydrophobicity; Hydrophilicity; Umbrella sampling; Free energy calculation; Molecular dynamics

    The tuning of DPPC coarse gained models was successfully investigated using coarse gained molecular dynamics simulation and umbrella sampling. The octanol-water partition coefficient was measured with the slow stirring method in order to use it as reference for tuning the DPPC models in terms of their hydrophobicity. The Gibbs free energies of transferring the best fit DPPC model (C4 model) from the octanol to water phase gave -14.51 +/- 030 kcal mol(-1). The octanol/water partitioning coefficient of this DPPC model was calculated to be 10.6 +/- 02, which is in excellent agreement with the experimental octanol/water partition coefficient, 11.50 +/- 1.43. The DPPC monolayer model was validated with molecular dynamics simulations and against experiments performed in a Langmuir trough coupled with a grazing incidence X-ray off-specular scattering apparatus. The area per lipid and thickness of the DPPC bilayer model were also validated against experimental and simulated data from literature. Consequently, the tuned DPPC model is expected to have a realistic behavior in terms of its hydrophobicity and structural characteristics. (C) 2020 Elsevier B.V. All rights reserved.
    View publication