POTLIB 2001: A potential energy surface library for chemical systems

POTLIB 2001 is a computer program library of global chemical potential energy surface (PES) functions (91 functions in version 1.0) along with test data, a suite of utility programs, and a convenient user interface. The PES programs are written in ANSI standard FORTRAN77 and can be used to determine the Born-Oppenheimer potential energy of chemical systems as a function of the internal coordinates. The accompanying test data allow users to verify local implementations of this library. Finally, the utility programs permit use of this library in conjunction with a variety of chemical dynamics and chemical kinetics computer codes. Interface routines are provided for the POLYRATE and ABCRATE program packages of Truhlar and co-workers, the VENUS96 program package of Hase and co-workers, and the VARIFLEX program package of Klippenstein and co-workers; the routines in this library can also be used in conjunction with the DYNASOL program package of Zhang and co-workers. This article describes the library and the utility programs and outlines the systematic conventions used for interfaces in the computer programs contained in the library. Adherence to these conventions will allow future PESs to be compatible with this library.     

Length of stay for specialized pediatric urologic care

BACKGROUND: Pediatric urologic specialists have been excluded from many recent managed care contracts because they are believed to be more expensive and of no better quality than general urologists in managing common urologic problems in children. We believed this to be inaccurate. OBJECTIVES: To compare the length of stay at the University of California, San Francisco Medical Center for 2 common pediatric urologic operative procedures with data from other northern California hospitals and to document our results and patient satisfaction. DESIGN: Retrospective analysis of HCIA statewide database (HCIA Inc, Orange, Conn). SETTING: Northern California, 1995. SUBJECTS: Children younger than 12 years undergoing surgery for repair of an obstruction of the ureteropelvic junction or vesicoureteral reflux. MAIN OUTCOME MEASURE: Length of stay. RESULTS: The length of stay in our hospital was similar to that observed in other hospitals in which other full-time pediatric urologic specialists practiced and was significantly less than that observed in other northern California hospitals, even when adjusted for risk. In fact, a savings of 279 hospital days would have been realized if all patients had the same length of stay as that achieved at University of California, San Francisco Medical Center. In the 38 patients operated on at our center, there was uniform surgical success. Of the parents, 92% (11/ 12) were satisfied with their child's care and 92% (11/ 12) believed they received enough information to know what to expect and how to care for their child at home. There were no data available evaluating quality from other northern California hospitals for comparison. CONCLUSIONS: Our finding that actual and risk-adjusted length of stay were shorter when patients were treated by full-time pediatric urologists, while excellent quality was maintained, suggests that these specialists achieve their results with more efficiency and lower resource utilization than do general urologists. The implication of these results is that exclusive contracting that prevents patients from receiving care from full-time specialists results in overuse of valuable resources and possibly reduced quality. If our results are generalizable, they have important implications for health care reform in the United States.     

Interpretation of evoked potentials: A neurophysiological perspective.

Discusses 3 aspects of the problem of inferring information about nervous system function from evoked potential (EP) measurements: (1) electrogenesis of EPs, including their relation to the geometry of individual cells and cell groups; (2) effects of recording EPs from the scalp or body surface instead of directly from neural tissue; and (3) quantitative approaches to the problem of EP source localization. Primary emphasis is placed on the intimate relationship between EPs, anatomical structures, and physiological processes that give rise to them, and the properties of potential fields in conductive media. (French abstract) (86 ref) (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

EEG feedback training in the treatment of epilepsy: some questions and some answers

A basic question in EEG feedback training of epileptic patients is whether the decrease in seizures is specifically due to the training or to other factors. Questions may also be raised as to what EEG changes are involved. Preliminary results in five patients suggest that seizure reductions can occur with training which are not due to placebo or nonspecific effects or to changes in medication compliance. These changes occurred rapidly during EEG-contingent feedback training but not when feedback was random in relation to the EEG. Reliable changes in the EEG were also observed, but the question of which mechanism accounts for these results has yet to be answered.     

Interpretation of the preswitching behaviour of chalcogenide-glass switches in terms of a space-charge-injection mechanism

Many of the characteristics of threshold switching devices may be explained in terms of a simple space-charge-injection model if it is assumed that switching occurs at a critical electric-field strength. Experimental evidence to support this hypothesis is described.     

The Dramatic Impact of Silicon Technology

Approximately twelve years ago the first double-diffused silicon transistor was offered to the marketplace. These first transistors sold for $70.00. Today it is possible to purchase an integrated memory circuit with several thousand transistors plus several thousand resistors and diodes for less the original selling price of this first transistor.     

Speed-accuracy characteristics of human-machine cooperative manipulation using virtual fixtures with variable admittance

This work explores the effect of virtual fixture admittance on the performance, defined by error and time, of task execution with a human-machine cooperative system. A desired path is obtained using computer vision, and virtual fixtures for assistance in planar path following were implemented on an admittance-controlled robot. The admittance controller uses a velocity gain, so that the speed of the robot is proportional to the force applied by the operator. The level of virtual fixture guidance is determined by the admittance ratio, which is the ratio of the admittance gain of the force components orthogonal to the path to the gain of the force components parallel to the path. In Experiment 1, we found a linear relationship between admittance ratio and performance. In Experiment 2, we examined the effect of admittance ratio on the performance of three tasks: path following, off-path targeting, and obstacle avoidance. An algorithm was developed to select an appropriate admittance ratio based on the nature of the task. Automatic admittance ratio tuning is recommended for next-generation virtual fixtures. Actual or potential applications of this research include surgery, assembly, and manipulation at the macro and micro scales.     

Effect of recombinant cytokines on leucocytes and physiological changes in bovine mammary glands during early involution

We examined the effects of administering recombinant bovine cytokines to non-lactating dairy cows and measured mammary gland leucocytes and the involution process. After the final milking, groups of cows were given an intramammary infusion of cytokine in two quarters. These cytokines were recombinant bovine interleukin-2 (rbolL-2) (2 x 10(5) units, n = 6), recombinant bovine granulocyte-macrophage colony stimulating factor (rboGM-CSF) (500 microg, n = 4) and recombinant bovine interleukin-1beta (rbolL-1beta) (10 microg, n = 10). Each animal also received an infusion of phosphate-buffered saline (PBS) in the other two quarters as controls. The rbolL-2 and rboGM-CSF were produced in a yeast expression system, while rbolL-1beta was produced in Escherichia coli. Leucocyte numbers, bactericidal activity of leucocytes, and concentrations of citrate and lactoferrin in quarter secretion samples were monitored after infusion of cytokine or PBS. Infusion of rbolL-2 had minimal effect on leucocyte numbers and concentrations of citrate and lactoferrin. Both rboGM-CSF and rbolL-1beta induced a rapid increase in the number of neutrophils and macrophages compared with control PBS quarters. Concentrations of lactoferrin in secretions were increased by rboGM-CSF and rbolL-1beta compared with control PBS quarters. In addition, infusion of glands with rbolL-1beta lowered the citrate:lactoferrin molar ratio compared with PBS control quarters. The results indicate that intramammary infusion of either rboGM-CSF or rbolL-1beta at cessation of milking immediately increased the number of phagocytic cells in the gland. These cytokines, in particular rbolL-1beta, also increased the rate of mammary gland involution during the early dry period.     

TISSUE DISTRIBUTION OF α-AMYLASE AND PHOSPHORYLASE IN DEVELOPING BARLEY GRAIN

Approximately half the total α-amylase and phosphorylase activity detectable in crude homogenates of the tissues of developing barley grain was localized in the pericarp. This tissue is particularly active in the early stages of grain development. It is suggested that this activity may influence the starch type and content of the mature barley grain.     

Analysis of self-assembled cationic lipid-DNA gene carrier complexes using flow field-flow fractionation and light scattering

Self-assembled cationic lipid-DNA complexes have shown an ability to facilitate the delivery of heterologous DNA across outer cell membranes and nuclear membranes (transfection) for gene therapy applications. While the size of the complex and the surface charge (which is a function of the lipid-to-DNA mass ratio) are important factors that determine transfection efficiency, lipid-DNA complex preparations are heterogeneous with respect to particle size and net charge. This heterogeneity contributes to the low transfection efficiency and instability of cationic lipid-DNA vectors. Efforts to define structure-activity relations and stable vector populations have been hampered by the lack of analytical techniques that can separate this type of particle and analyze both the physical characteristics and biological activity of the resulting fractions. In this study, we investigated the feasibility of flow field-flow fractionation (flow FFF) to separate cationic lipid-DNA complexes prepared at various lipid-DNA ratios. The compatibility of the lipid-DNA particles with several combinations of FFF carrier liquids and channel membranes was assessed. In addition, changes in elution profiles (or size distributions) were monitored as a function of time using on-line ultraviolet, multiangle light scattering, and refractive index detectors. Multiangle light scattering detected the formation of particle aggregates during storage, which were not observed with the other detectors. In comparison to population-averaged techniques, such as photon correlation spectroscopy, flow FFF allows a detailed examination of subtle changes in the physical properties of nonviral vectors and provides a basis for the definition of structure-activity relations for this novel class of pharmaceutical agents.