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

Autor(es)

Souza, Lucas M. P. ^[1] ; Souza, Felipe R. ^[1] ; Reynaud, Franceline ^{[2, 3]} ; Pimentel, Andre S. ^[1]

Afiliação do(s) autor(es)

^[1] Pontificia Univ Catolica Rio de Janeiro, Dept Quim, BR-22453900 Rio De Janeiro, RJ - Brazil

^[2] Univ Fed Rio de Janeiro, Fac Farm, BR-21941902 Rio De Janeiro, RJ - Brazil

^[3] Univ Paris Saclay, Inst Galien Paris Sud, CNRS 8612, F-92290 Chatenay Malabry - France

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF MOLECULAR LIQUIDS; v. 319, DEC 1 2020.
• Citações Web of Science: 0

Resumo

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. (AU)

• Processo FAPESP: 14/50983-3 - INCT 2014: fluidos complexos
• Beneficiário: Antonio Martins Figueiredo Neto
• Modalidade de apoio: Auxílio à Pesquisa - Temático