Automated Transition State Theory Calculations for High-Throughput Kinetics.

A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and improve the accuracy of predictive kinetic models, we have developed a high-throughput, fully automated, reaction rate calculation method, AutoTST. The algorithm integrates automated saddle-point geometry search methods and a canonical transition state theory kinetics calculator.

Transition state geometry prediction using molecular group contributions.

Detailed kinetic models to aid the understanding of complex chemical systems require many thousands of reaction rate coefficients, most of which are estimated, some quite approximately and with unknown uncertainties. This motivates the development of high-throughput methods to determine rate coefficients via transition state theory calculations, which requires the automatic prediction of transition state (TS) geometries. We demonstrate a novel approach to predict TS geometries using a group-additive method.

Jaundice post laparoscopic cholecystectomy.

In just over 20 years, laparoscopic cholecystectomy has emerged as the standard therapy for cholelithiasis and is now being performed with increased safety. However an uncommon complication of this technique has been jaundice even in patients without iatrogenic bile duct injury. We report on two cases where this complication occurred and review the literature on this topic.

Results of an exercise to estimate the costs of interpersonal violence in Jamaica.

Unlabelled: This report describes the application of a draft version of the World Health Organization (WHO)/ United States Centers for Disease Control and Prevention (CDC) Manual for estimating the economic costs of injuries due to interpersonal and self-directed violence to measure costs of injuries from interpersonal violence.

Methods: Fatal incidence data was obtained from the Jamaica Constabulary Force. The incidence of nonfatal violence-related injuries that required hospitalization was estimated using data obtained from patients treated at and/or admitted to three Type A government hospitals in 2006.

Selective operative cholangiography in the performance of laparoscopic cholecystectomy.

The objective of this prospective study was to evaluate the role of intraoperative cholangiography (IOC) for patients undergoing laparoscopic cholecystectomy (LC) to determine whether it could be safely omitted for all patients who fit standard criteria, namely normal liver function tests, no history of gallstone pancreatitis, common bile duct (CBD) diameter less than 10 mm or previous history of jaundice. Data were collected prospectively from 194 consecutive patients who had LC for symptomatic gall bladder disease. IOC was not performed in any patient.