Dissipative particle dynamics model of homogalacturonan based on molecular dynamics simulations.

In this study we present an alternative dissipative particle dynamics (DPD) parametrization strategy based on data extracted from the united-atom molecular simulations. The model of the homogalacturonan was designed to test the ability of the formation of large-scale structures via hydrogen bonding in water. The extraction of coarse-grained parameters from atomistic molecular dynamics was achieved by means of the proposed molecule aggregation algorithm based on an iterative nearest neighbour search. A novel approach to a time-scale calibration scheme based on matching the average velocities of coarse-grained particles enabled the DPD forcefield to reproduce essential structural features of homogalacturonan molecular chains. The successful application of the proposed parametrization method allowed for the reproduction of the shapes of radial distribution functions, particle velocities and diffusivity of the atomistic molecular dynamics model using DPD force field. The structure of polygalacturonic acid molecules was mapped into the DPD force field by means of the distance and angular bond characteristics, which closely matched the MD results. The resulting DPD trajectories showed that randomly dispersed homogalacturonan chains had a tendency to aggregate into highly organized 3D structures. The final structure resembled a three-dimensional network created by tightly associated homogalacturonan chains organized into thick fibres.

Structural, mechanical and enzymatic study of pectin and cellulose during mango ripening.

Mango is an important crop worldwide, with a postharvest loss that is huge due to its climacteric behaviour. This study evaluated the softening of Tommy Atkins mangos during the ripening process. Ripening index (RPI) shown a decrease from 9.18 ±â€¯0.14 to 4.75 ±â€¯0.47. The enzymatic activity agreed with physicochemical parameters and with the structural and mechanical changes. Three pectin fractions were isolated from the mango cell wall: water soluble (WSP), chelator soluble (CSP) and diluted alkali soluble (DASP) pectin. The Younǵs modulus (E) of the primary cell wall was evaluated, it decreased from 1.69 ±â€¯1.02 to 0.39 ±â€¯0.16 MPa, which could be attributed to the softening of the fruit. A linear fit correlation between E and RPI was found. X-ray and confocal laser scanning microscopy analysis showed the changes occurred in the mango cell wall structure during maturation. Novelties of current study can be helpful in the use of mango wastes to obtain cellulose.