NWChem: Past, present, and future.

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

Guidance on novel influenza A/H1N1 in solid organ transplant recipients.

Novel influenza A/H1N1 virus has caused significant illness worldwide. In response to this global crisis, the American Society of Transplantation (AST) Infectious Diseases Community of Practice and the Transplant Infectious Diseases section of The Transplantation Society (TTS) developed a guidance document for novel H1N1. In this paper, we discuss current guidance for H1N1 as it relates to solid organ transplantation. We include discussion around clinical presentation, diagnosis, therapy and prevention specifically addressing areas such as chemoprophylaxis, immunization and donor-derived infection. Although this document addresses conditions specific to novel H1N1, many principles could be applied to future pandemics. As new information emerges about novel H1N1, updates will be made to the electronic version of the document posted on the websites of the AST and TTS.

Methicillin-resistant Staphylococcus aureus in orthopaedic surgery.

Methicillin-resistant Staphylococcus aureus (MRSA) has become a ubiquitous bacterium in both the hospital and community setting. There are two major subclassifications of MRSA, community-acquired and healthcare-acquired, each with differing pathogenicity and management. MRSA is increasingly responsible for infections in otherwise healthy, active adults. Local outbreaks affect both professional and amateur athletes and there is increasing public awareness of the issue. Health-acquired MRSA has major cost and outcome implications for patients and hospitals. The increasing prevalence and severity of MRSA means that the orthopaedic community should have a basic knowledge of the bacterium, its presentation and options for treatment. This paper examines the evolution of MRSA, analyses the spectrum of diseases produced by this bacterium and presents current prevention and treatment strategies for orthopaedic infections from MRSA.

Successful treatment of recurrent cholangitis complicating liver transplantation by Roux-en-Y limb lengthening.

A 40-year-old male developed sepsis due to cholangitis. Five years earlier he underwent liver transplantation with hepaticojejunostomy. Over the past 18 months, he had 6 episodes of cholangitis. Radiologic studies demonstrated no biliary obstruction. Surgical intervention to eliminate bile reflux and stasis by lengthening the Roux-en-Y limb from 30 to 90 cm was curative. He has had no further episodes of cholangitis or hospitalization in the past 2 years. This case is the first description to our knowledge of a simple technique to treat recurrent cholangitis in patients with normal biliary anatomy, but inadequate biliary drainage following liver transplantation.

Suppression of cell-mediated immunity by a donor-transmitted lymphocytic choriomeningitis virus in a kidney transplant recipient.

Infection with lymphocytic choriomeningitis virus (LCMV) in rodents, the primary host, is known to cause suppression of cell-mediated immunity. Serial determinations using a functional cell-mediated immune assay in a kidney transplant recipient with donor-transmitted LCMV also suggested profound suppression of cellular immunity. This suppression persisted in spite of reduction of immunosuppression. With the clearance of the virus there was reconstitution of the cellular immune response.

Cell mediated immunity (CMI) and post transplant viral infections--role of a functional immune assay to titrate immunosuppression.

Cell mediated immunity (CMI) was assessed by the ImmuKnow assay in 12 patients after kidney transplantation, who presented with viral infection. Treatment included lowering of immunosuppression in all cases and antiviral treatment if indicated. The assay was repeated during the follow up. The ImmuKnow assay at time of presentation of viral infections was 56.8+/-58.2 (range 3-178; median 22) ATP ng/ml. With the clearance of viral infection and lowering of immunosuppression, the assay showed an increase in the level of CMI at 194.5+/-118.9 (range 53-409; median 150) ATP ng/ml. There was viral clearance or stabilization in all cases and there was no incidence of allograft rejection. The ImmuKnow assay of CMI can be used to titrate initial immunosuppression reduction and its subsequent increase, in patients with viral infection after transplantation.

Oerskovia xanthineolytica endocarditis in a renal transplant patient: case report and review of the literature.

Oerskovia species were, until recently, only rarely associated with human disease. This gram-positive bacillus can be easily misidentified as a diphtheroid, a common contaminant in blood cultures. There have been 17 reports of invasive Oerskovia infection in immunocompromised hosts. We report a case of Oerskovia xanthineolytica endocarditis in a renal transplant patient and review the microbiologic and clinical characteristics of this potential pathogen.

Impact of rifampin on serum amiodarone concentrations in a patient with congenital heart disease.

A 33-year-old woman with congenital heart disease and atrial and ventricular arrhythmias, managed over the long term with an implantable cardioverter defibrillator, epicardial pacing system, and amiodarone, experienced an increase in palpitations and a shock from her defibrillator. Evaluation revealed decreases in amiodarone and desethylamiodarone serum concentrations from previous levels. Rifampin had been added to her therapy 5 weeks earlier. Increases in amiodarone and desethylamiodarone concentrations were observed after an increase in the amiodarone dosage and discontinuation of rifampin. The time course suggested that the addition of rifampin led to reductions in serum concentrations of both the drug and metabolite.

Infectious complications in left ventricular assist device recipients.

The left ventricular assist device (LVAD) has revolutionized the care of patients with heart failure who are awaiting transplantation. Despite reports of significant infection rates associated with LVAD implantation, few data are available concerning the management of LVAD-related infections and their impact on transplantation. Eight (40%) of our first 20 LVAD recipients developed infections. LVAD-related bloodstream infection occurred in three (15%) patients; infection was due to Staphylococcus aureus in one case, coagulase-negative staphylococci in the second case, and S. aureus and Candida tropicalis in the third case. All three patients were treated with courses of antibiotics that were appropriate for prosthetic valve endocarditis and received antibiotics for at least 6 weeks. All infected patients underwent successful transplantation and had no evidence of recurrence of infection up to 16 months postoperatively. Our experience suggests that LVAD infections can be successfully treated without device removal and that cardiac transplantation can be performed in individuals with LVAD-related bloodstream infection.

Fever in the solid organ transplant patient.

Fever is common in the solid organ transplant patient and may be produced by a variety of processes. The approach to the febrile transplant patient must include an extensive search for infection, which may be aided by considering the organ transplanted, time after transplantation, and the patient's immunosuppressed state. In addition, a number of noninfectious causes of fever exist in this population, including allograft rejection, drug fever, and thromboembolic disease. A review of the pathogens commonly noted in posttransplant patients is presented, emphasizing risk factors for disease, typical time of presentation, and particular organ groups affected. In addition, the authors review the noninfectious causes of fever in the solid organ transplant patient.

The efficacy of a limestone doser to mitigate stream acidification in a Maryland coastal plain stream: Implications for migratory fish species.

The objective of this two-year study was to determine the efficacy of an automated limestone slurry doser to neutralize acidic pulses and improve water quality conditions for enhancing survival of early life stages of migratory fish species in a Maryland coastal plain stream. Implications for survival of early life stages of migratory fish species such as yellow perch (Perca flavescens), white perch (Morone americana), blueback herring (Alosa aestivalis) and alewife (Alosa pseudoharengus) are discussed based on the improved chemical conditions in the dosed area of the stream. Despite problems with overdosing in 1991 and failure of the stage transducer to work properly in 1992, the doser was generally effective in neutralizing acidic pulses (pH depressions) in the stream during three major rain events in both years. Chemical conditions (pH and inorganic monomeric aluminum) reported in the non-dosed area during major rainfall events were potentially stressful to both alewife and blueback herring although neither species was reported spawning in the stream during either year. Mitigating the potential impact of acidic conditions on early life stages of important migratory fish species was not sufficient to ensure spawning. It is therefore recommended that habitat improvement measures and well designed fish stocking programs be implemented concurrently with doser operations if the goal is to create optimum spawning conditions for migratory species.

Age-cohort changes in the lifetime occurrence of depression and other mental disorders.

Data from three samples of adults (Ns = 571, 472, and 989) and a sample of adolescents (N = 1,710) supported the possibility that the prevalence of major depression has been increasing in recent birth cohorts, a phenomenon labeled the age-cohort effect (ACE). A significant ACE for relapse was also found in 1 of the adult samples. In addition, early onset age in the adults (prior to age 25) tended to be associated with relapse. Adults in recent birth cohorts were also found to show an elevated prevalence of other disorders. We examined the power of 4 variables (current mood state, social desirability response bias, labeling, and time interval between the episode and the diagnostic interview) to produce these results without an actual increase in the rate of mental disorder. With 1 exception (labeling), the variables were significantly associated with reports of past episodes of disorder and with birth cohort. Controlling for their influence, however, did not reduce the ACE.

Environmental concentrations and aquatic toxicity data on diflubenzuron (dimilin).

The insecticide diflubenzuron (DFB) is commonly used in various mid-Atlantic states for suppression of gypsy moths in hardwood forests. DFB is potentially toxic to nontarget biota because it can enter aquatic systems through aerial application or runoff after precipitation events. Based on this concern, the objectives of this study were to: (1) compile, review, and synthesize literature on the fate, persistence, and environmental concentrations of DFB in both freshwater and saltwater environments; (2) compile, review, and synthesize acute and chronic aquatic toxicity data on DFB effects on freshwater and saltwater organisms; (3) assess possible risk to aquatic biota associated with the use of this insecticide in one specific area (Maryland); and (4) recommend future research based on the data gaps identified from this study. DFB has low solubility in water and exists as a technical grade (TG) and wettable powder (WP) formulation. The toxicity of both formulations is similar at concentrations less than 10 micrograms/l. Organic matter is a major factor influencing the adsorption and degradation of DFB in freshwater, saltwater, and sediment. The half-life of this insecticide in freshwater is approximately 3 days at a pH of 10 and temperature of 36 degrees C. At lower pH conditions of 6 and at the same temperature, DFB is more persistent since half-life values of approximately 9 days have been reported. The half-life of DFB in soil is less than 14 days when the particle size was approximately 2 microns. The half-life is generally greater in cool, dry soil than in hot, wet soil. Aquatic vegetation acts as a sink for DFB by gradually adsorbing the chemical and releasing it over a period of time. Freshwater organisms demonstrated a wide range of sensitivity to DFB. Sensitivity was dependent on body composition (i.e., exo- vs. endoskeleton), trophic level, and life stage. During acute exposures, aquatic invertebrates were more than 25,000 times as sensitive to DFB than fishes. The most acutely sensitive species tested was the Amphipod, Hyallela azteca (96-h LC50 = 1.84 micrograms/l). A mature Plecopteran, Skwala sp., was the most resistant invertebrate species tested in acute tests (96-h LC50 greater than 100,000 micrograms/l). In chronic tests, DFB concentrations of 1 microgram/l or greater were reported to eliminate populations of various Plecopteran (stoneflies) and Ephemeropteran (mayflies) species after 1 month of exposure. A 30-day LC50 of 0.1 micrograms/l DFB was also reported for the Tricopteran, Clistorinia magnifica.(ABSTRACT TRUNCATED AT 400 WORDS)

Age and depression: unique and shared effects.

The degree to which psychosocial variables associated with depression were also associated with age was examined in 3 samples of community residents 50 years of age or older (N = 4,617). Most of the expected concomitants of depression were found. With only a few exceptions, age was not correlated with depression-related psychosocial variables. Rather, age was most strongly associated with levels in neuropsychological and psychophysiological functioning. In addition, the magnitudes of the correlations in women compared with men and in young-old age groups compared with old-age groups were examined. A number of significant differences emerged, and their implications for theories of depression are noted.