Computer programs for thermodynamic and transport properties of hydrogen

Computer program subroutines provide the thermodynamic and transport properties of hydrogen in tabular form. The programs provide 18 combinations of input and output variables. This program is written in FORTRAN 4 for use on the IBM 7044 or CDC 3600 computers

Uniform data system standardizes technical computations and the purchasing of commercially important gases

Integrated tables of pressure, volume, and temperature for the saturated liquid, from the triple point to the critical point of the gases, have been developed. Tables include definition of saturated liquid curve. Values are presented in metric and practical units. Advantages of the new tables are discussed

Predicting Pathways between Distant Configurations for Biomolecules

Many of the most interesting rearrangements associated with function and dysfunction of biomolecules involve complex, highly nonlinear pathways. Predicting these convoluted changes in structure is an important research challenge, since knowledge of key intermediate conformations at an atomic level of detail has the potential to inform the design of novel therapeutic strategies with enhanced specificity. The identification of kinetically relevant pathways can be strongly dependent on the construction of a physically relevant initial pathway between specified end points, avoiding artifacts such as chain crossings. In this contribution we describe an enhanced interpolation procedure to characterize initial pathways for complex rearrangements of a histone tail, α-helix to β-sheet conversion for amyloid-β17–42, and EGFR kinase activation. Complete connected initial pathways with relatively low overall barriers are obtained in each case using an enhanced quasi-continuous interpolation scheme. This approach will help to extend the complexity and time scales accessible to computer simulation.epsr

Structure and Dynamics of amorphous Silica Surfaces

We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a thin film with thickness 29\AA. We find that the shape of the clusters is independent of temperature and that it becomes more spherical with increasing size. The surface energy is in qualitative agreement with the experimental value for the surface tension. The density distribution function shows a small peak just below the surface, the origin of which is traced back to a local chemical ordering at the surface. Close to the surface the partial radial distribution functions as well as the distributions of the bond-bond angles show features which are not observed in the interior of the systems. By calculating the distribution of the length of the Si-O rings we can show that these additional features are related to the presence of two-membered rings at the surface. The surface density of these structures is around 0.6/nm^2 in good agreement with experimental estimates. From the behavior of the mean-squared displacement at low temperatures we conclude that at the surface the cage of the particles is larger than the one in the bulk. Close to the surface the diffusion constant is somewhat larger than the one in the bulk and with decreasing temperature the relative difference grows. The total vibrational density of states at the surface is similar to the one in the bulk. However, if only the one for the silicon atoms is considered, significant differences are found.Comment: 30 pages of Latex, 16 figure

One-Year Randomized Controlled Trial and Follow-Up of Integrated Neurocognitive Therapy for Schizophrenia Outpatients

Objective: Cognitive remediation (CR) approaches have demonstrated to be effective in improving cognitive functions in schizophrenia. However, there is a lack of integrated CR approaches that target multiple neuro- and social-cognitive domains with a special focus on the generalization of therapy effects to functional outcome. Method: This 8-site randomized controlled trial evaluated the efficacy of a novel CR group therapy approach called integrated neurocognitive therapy (INT). INT includes well-defined exercises to improve all neuro- and social-cognitive domains as defined by the Measurement And Treatment Research to Improve Cognition in Schizophrenia (MATRICS) initiative by compensation and restitution. One hundred and fifty-six outpatients with a diagnosis of schizophrenia or schizoaffective disorder according to DSM-IV-TR or ICD-10 were randomly assigned to receive 15 weeks of INT or treatment as usual (TAU). INT patients received 30 bi-weekly therapy sessions. Each session lasted 90min. Mixed models were applied to assess changes in neurocognition, social cognition, symptoms, and functional outcome at post-treatment and at 9-month follow-up. Results: In comparison to TAU, INT patients showed significant improvements in several neuro- and social-cognitive domains, negative symptoms, and functional outcome after therapy and at 9-month follow-up. Number-needed-to-treat analyses indicate that only 5 INT patients are necessary to produce durable and meaningful improvements in functional outcome. Conclusions: Integrated interventions on neurocognition and social cognition have the potential to improve not only cognitive performance but also functional outcome. These findings are important as treatment guidelines for schizophrenia have criticized CR for its poor generalization effect

Microsecond Unfolding Kinetics of Sheep Prion Protein Reveals an Intermediate that Correlates with Susceptibility to Classical Scrapie

AbstractThe microsecond folding and unfolding kinetics of ovine prion proteins (ovPrP) were measured under various solution conditions. A fragment comprising residues 94–233 of the full-length ovPrP was studied for four variants with differing susceptibilities to classical scrapie in sheep. The observed biexponential unfolding kinetics of ovPrP provides evidence for an intermediate species. However, in contrast to previous results for human PrP, there is no evidence for an intermediate under refolding conditions. Global analysis of the kinetic data, based on a sequential three-state mechanism, quantitatively accounts for all folding and unfolding data as a function of denaturant concentration. The simulations predict that an intermediate accumulates under both folding and unfolding conditions, but is observable only in unfolding experiments because the intermediate is optically indistinguishable from the native state. The relative population of intermediates in two ovPrP variants, both transiently and under destabilizing equilibrium conditions, correlates with their propensities for classical scrapie. The variant susceptible to classical scrapie has a larger population of the intermediate state than the resistant variant. Thus, the susceptible variant should be favored to undergo the PrPC to PrPSc conversion and oligomerization

Epithelial cells in bone marrow of oesophageal cancer patients: a significant prognostic factor in multivariate analysis

The detection of epithelial cells in bone marrow, blood or lymph nodes indicates a disseminatory potential of solid tumours. 225 patients with squamous cell carcinoma of the oesophagus were prospectively studied. Prior to any therapy, cytokeratin-positive (CK) cells in bone marrow were immunocytochemically detected in 75 patients with the monoclonal anti-epithelial-cell antibody A45-B/B3 and correlated with established histopathologic and patient-specific prognosis factors. The prognosis factors were assessed by multivariate analysis. Twenty-nine of 75 (38.7%) patients with oesophageal cancer showed CK-positive cells in bone marrow. The analyses of the mean and median overall survival time showed a significant difference between patients with and without epithelial cells in bone marrow (P< 0.001). Multivariate analysis in the total patient population and in patients with curative resection of the primary tumour confirmed the curative resection rate and the bone marrow status as the strongest independent prognostic factors, besides the T-category. The detection of epithelial cells in bone marrow of oesophageal cancer patients is a substantial prognostic factor proved by multivariate analysis and is helpful for exact preoperative staging, as well as monitoring of neoadjuvant therapy. © 2000 Cancer Research Campaig

Serum proteomic test in advanced non-squamous non-small cell lung cancer treated in first line with standard chemotherapy

Background:VeriStrat is a blood-based proteomic test with predictive and prognostic significance in second-line treatments for non-small cell lung cancer (NSCLC). This trial was designed to investigate the role of VeriStrat in first-line treatment of advanced NSCLC with standard chemotherapy. Here we present the results for 76 non-squamous patients treated with a combination of carboplatin or cisplatin with pemetrexed.Methods:The test-assigned classifications of VeriStrat Good or VeriStrat Poor to samples collected at baseline. The primary end point was progression-free survival (PFS); secondary end points included overall survival (OS) and objective response. Exploratory analyses of end points separately in carboplatin/pemetrexed and cisplatin/pemetrexed subgroups were also conducted.Results:Patients classified as VeriStrat Good had longer PFS and OS than VeriStrat Poor: 6.5 vs 1.6 months and 10.8 vs 3.4 months, respectively; the corresponding hazard ratios (HRs) were 0.36 (P&lt;0.0001) and 0.26 (P&lt;0.0001); they were also more likely to achieve objective response. Prognostic significance of VeriStrat was confirmed in multivariate analysis. Significant differences in OS and PFS between Veristrat classifications were also found when treatment subgroups were analysed separately.Conclusions:The trial demonstrated clinical utility of VeriStrat as a prognostic test for standard first-line chemotherapy of non-squamous advanced NSCLC