Novel analysis of cation solvation using a graph theoretic approach.

A new method for analyzing molecular dynamics simulation data is employed to study the solvent shell structure and exchange processes of mono-, di-, and trivalent metal cations in water. The instantaneous coordination environment is characterized in terms of the coordinating waters' H-bonding network, orientations, mean residence times, and the polyhedral configuration. The graph-theory-based algorithm provides a rapid frame-by-frame identification of polyhedra and reveals fluctuations in the solvation shell shape--previously unexplored dynamic behavior that in many cases can be associated with the exchange reactions of water between the first and second solvation shells.

MoleculaRnetworks: an integrated graph theoretic and data mining tool to explore solvent organization in molecular simulation.

This work discusses scripts for processing molecular simulations data written using the software package R: A Language and Environment for Statistical Computing. These scripts, named moleculaRnetworks, are intended for the geometric and solvent network analysis of aqueous solutes and can be extended to other H-bonded solvents. New algorithms, several of which are based on graph theory, that interrogate the solvent environment about a solute are presented and described.

Dissemination and sustainability of a hospital-wide hand hygiene program emphasizing positive reinforcement.

Objective: To increase and sustain hospital-wide compliance with hand hygiene through a long-term ongoing multidimensional improvement program emphasizing behavioral factors.

Design: Quasi-experimental short study (August 2000-November 2001) and descriptive time series (April 2003-December 2006).

Setting: A 450-bed teaching tertiary-care hospital.

Third- and fourth-generation fluoroquinolones: retrospective comparison of endophthalmitis after cataract surgery performed over 10 years.

Purpose: To determine differences in endophthalmitis rates with prophylactic use of third- versus fourth-generation fluoroquinolones in cataract surgery.

Setting: University hospitals.

Methods: This retrospective cross-sectional (prevalence) study looked at patients who had phacoemulsification at a university eye center over a 10-year period.

A retrospective study of endophtalmitis rates comparing quinolone antibiotics.

Purpose: To compare endophthalmitis rates between topical quinolone antibiotics over a four-year period in a university setting.

Design: Retrospective, cross-sectional (prevalence) study.

Study Population: Nine thousand seventy-nine patients who underwent a phacoemulsification procedure at a University Eye Center.