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

Autor(es)

Siani, P. ^[1] ; Khandelia, H. ^[2] ; Orsi, M. ^[3] ; Dias, L. G. ^[1]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Journal of Computer-Aided Molecular Design; v. 32, n. 11, p. 1259-1271, NOV 2018.
• Citações Web of Science: 1

Resumo

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)

• Processo FAPESP: 17/03204-7 - Desenvolvimento e aplicação de campo de força coarse-graining em sistemas auto-organizados
• Beneficiário: Luis Gustavo Dias
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/08166-5 - Química em interfaces: interações de fármacos, peptídios e enzimas com membranas modelos
• Beneficiário: Iolanda Midea Cuccovia
• Modalidade de apoio: Auxílio à Pesquisa - Temático