Diabetes Text-Message Self-Management Support Program (SMS4BG): A Pilot Study.

Background: The increasing prevalence of diabetes and costly long-term complications associated with poor glycemic control are issues facing health services worldwide. Diabetes self-management, with the support of health care providers, is critical for successful outcomes, however, frequent clinical contact is costly. Text messages via short message service (SMS) have the advantage of instant transmission at low cost and, given the ubiquity of mobile phones, may be the ideal platform for the delivery of diabetes self-management support.

The polymorphism of progesterone: stabilization of a 'disappearing' polymorph by co-crystallization.

Progesterone has been known to be polymorphic for over 70 years, and crystallization conditions for the production of both experimentally characterized polymorphs have been repeatedly reported in the literature up to 1975. Nevertheless, our attempts to produce crystals of the metastable form 2 suitable for single crystal X-ray diffraction failed until the structurally related molecule pregnenolone was introduced as an additive into the crystallization solution. Accurate low temperature crystal structures were obtained for forms 1 and 2, pregnenolone and a newly discovered pregnenolone-progesterone co-crystal, which appeared concomitantly with progesterone forms 1 and 2.

Toward the Prediction of Organic Hydrate Crystal Structures.

Lattice energy minimization studies on four ordered crystal structures of ice and 22 hydrates of approximately rigid organic molecules (along with 11 corresponding anhydrate structures) were used to establish a model potential scheme, based on the use of a distributed multipole electrostatic model, that can reasonably reproduce the crystal structures. Transferring the empirical repulsion-dispersion potentials for organic oxygen and polar hydrogen atoms to water appears more successful for modeling ice phases than using common water potentials derived from liquid properties. Lattice energy differences are reasonable but quite sensitive to the exact conformation of water and the organic molecule used in the rigid molecule modeling.

Search for a predicted hydrogen bonding motif--a multidisciplinary investigation into the polymorphism of 3-azabicyclo[3.3.1]nonane-2,4-dione.

The predictions of the crystal structure of 3-azabicyclo[3.3.1]nonane-2,4-dione submitted in the 2001 international blind test of crystal structure prediction (CSP2001) led to the conclusion that crystal structures containing an alternative hydrogen bonded dimer motif were energetically competitive with the known catemer-based structure.

Racemic progesterone: predicted in silico and produced in the solid state.

A computational prediction that mixing the synthetic mirror image of progesterone with its natural form would produce a specific racemic crystal structure was validated.

5-Fluorouracil and thymine form a crystalline solid solution.

The crystal structure of a 5-fluorouracil-thymine [5-fluoropyrimidine-2,4(1H,3H)-dione-5-methylpyrimidine-2,4(1H,3H)-dione, C(4)H(3)FN(2)O(2)xC(5)H(6)N(2)O(2)] solid solution has been determined. Both of the crystallographically independent sites can accommodate either 5-fluorouracil or thymine molecules, leading to occupational disorder [C(5-x)H(6-3x)F(x)N(2)O(2)xC(5-y)H(6-3x)F(y)N(2)O(2), with x = 0.52 and y = 0.

Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations.

We investigate the fundamental factors controlling polymorphism in 5-fluorouracil by performing molecular dynamics simulations of solutions of the compound in water, nitromethane, and wet nitromethane. Analysis of the effect of solvent on the initial aggregation of 5-fluorouracil molecules shows that the strong binding of water to the 5-fluorouracil molecule hinders the formation of the doubly hydrogen-bonded dimer and, by default, promotes close hydrophobic F..

A new polymorph of 5-fluorouracil found following computational crystal structure predictions.

A new polymorph of 5-fluorouracil has been obtained following a manual polymorph screen inspired by a computational crystal structure prediction search. It corresponds to the structure that was predicted to be the global minimum in lattice energy. The difficulty of crystallizing this simple structure with a rational hydrogen-bonding motif can be rationalized from the differential solvation of the functional groups.