Sucrose molecular dynamics simulations

Very few calculations of adiabatic energy maps for disaccharides coupled with molecular dynamics simulations have been undertaken, partially as a result of the great expense and labor involved in such studies. One molecule which has been studied by both of these t3npes of molecular mechanics calculations is sucrose. 

Engelsen, S. B. du Penhoat, C. H. Perez, S. Molecular relaxation of sucrose in aqueous solutions How a nanosecond molecular dynamics simulation helps to reconcile NMR data, 7. Phys. Chem. 1995, 99,13334-13351. 

The relevant literature on lactose dissolution in water has been reviewed in a paper which describes a mathematical model for this process/ Short time scale molecular dynamics simulations of sucrose in water and DMSO indicated that the conformations in both solvents are similar to that accepted in the crystalline state/ Solid-liquid equilibria for aqueous sucrose have been studied by use of an UNIQUAC model/ A comparison of GROMOS force field and Ha force field in molecular dynamics simulations of glucose crystals indicated superior performance by the latter method/ Predicted crystal structures of P-D-glucose, P-D-galactose, P-D-allose, a-D-glucose, a-D-galactose, and a-D-talose matched or nearly matched the X-ray-derived data in four cases/ ... 

Table 2.2 Solubility parameters for indomethacin (IND), polyethylene oxide (PEO), glucose (GLU), and sucrose (SUC) obtained from molecular dynamics simulations and group contribution methods (Van Krevelen and Hoy, MPa° ). (Values obtained from Gupta et al. 2011)...

An adiabatic potential energy map for sucrose and molecular dynamics simulations applied to the minimum energy conformations indicated by this map have been reported. An anafysis of sucrose, maltose, and lactose by n.m.r. spectroscopy, differential scanning calorimetry (DSC), and x-ray diffraction was aimed at an understanding of molecular behaviour in the ciystals. ... 

A computational model based on molecular dynamics was developed to predict the miscibility of indomethacin in the carriers polyethylene oxide (PEO), glucose, and sucrose (Gupta et al. 2011). The cohesive energy density and the solubility parameters were determined by simulations using the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field. The simulations predicted miscibility for indomethacin with PEO (A5 < 2), borderline miscibility with sucrose (A5 < 7), and immiscibility with glucose (A5 > 10 Table 2.2). 

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