Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation

We present the implementation of a fully coupled polarizable QM/MM/continuum model based on the AMOEBA polarizable force field and the domain decomposition implementation of the conductor-like screening model. Energies, response properties, and analytical gradients with respect to both QM and MM nuclear positions are available, and a generic, atomistic cavity can be employed. The model is linear scaling in memory requirements and computational cost with respect to the number of classical atoms and is therefore suited to model large, complex systems. Using three variants of the green-fluorescent protein, we investigate the overall computational cost of such calculations and the effect of the continuum model on the convergence of the computed properties with respect to the size of the embedding. We also demonstrate the fundamental role of polarization effects by comparing polarizable and nonpolarizable embeddings to fully QM ones

Asymptotically exact dispersion relations for collective modes in a confined charged Fermi liquid

Using general local conservations laws we derive dispersion relations for edge modes in a slab of electron liquid confined by a symmetric potential. The dispersion relations are exact up to $\lambda^{2} q^{2}$, where $q$ is a wave vector and $\lambda$ is an effective screening length. For a harmonic external potential the dispersion relations are expressed in terms of the {\em exact} static pressure and dynamic shear modulus of a homogeneous liquid with the density taken at the slab core. We also derive a simple expression for the frequency shift of the dipole (Kohn) modes in nearly parabolic quantum dots in a magnetic field.Comment: RevTeX4, 4 pages. Revised version with new results on quantum qots and wires. Published in Phys.Rev.

Tolerance to coxibs in patients with intolerance to non-steroidal anti-inflammatory drugs (NSAIDs): a systematic structured review of the literature

Adverse events triggered by non-steroidal anti-inflammatory drugs (NSAIDs) are among the most common drug-related intolerance reactions in medicine; they are possibly related to inhibition of cyclooxygenase-1. Coxibs, preferentially inhibiting cyclooxygenase-2, may therefore represent safe alternatives in patients with NSAID intolerance. We reviewed the literature in a systematic and structured manner to identify and evaluate studies on the tolerance of coxibs in patients with NSAID intolerance. We searched MEDLINE (1966–2006), the COCHRANE LIBRARY (4th Issue 2006) and EMBASE (1966–2006) up to December 9, 2006, and analysed all publications included using a predefined evaluation sheet. Symptoms and severity of adverse events to coxibs were analysed based on all articles comprising such information. Subsequently, the probability for adverse events triggered by coxibs was determined on analyses of double-blind prospective trials only. Among 3,304 patients with NSAID intolerance, 119 adverse events occurred under coxib medication. All adverse events, except two, have been allergic/urticarial in nature; none was lethal, but two were graded as life-threatening (grade 4). The two non-allergic adverse events were described as a grade 1 upper respiratory tract haemorrhage, and a grade 1 gastrointestinal symptom, respectively. In 13 double-blind prospective studies comprising a total of 591 patients with NSAID intolerance, only 13 adverse reactions to coxib provocations were observed. The triggering coxibs were rofecoxib (2/286), celecoxib (6/208), etoricoxib (4/56), and valdecoxib (1/41). This review documents the good tolerability of coxibs in patients with NSAID intolerance, for whom access to this class of drugs for short-term treatment of pain and inflammation is advantageous

Strade litoranee adattive. Letture sistemiche tra vulnerabilità, dismissioni e forme di resilienza dei territori costieri

The ongoing research project, here described in its partial results, focuses on the “road space” as the "main everyday life infrastructure " and a crucial element for the socio-ecological transition of territories. Considering the pervasiveness of the road as a continuous artifact that characterizes the physical environment of our daily life, we believe that through its reinterpretation it is possible to give attention to the quality of life and to a regeneration of large parts of the territory. This research hypothesis was referred to those Italian coastal areas that can be considered most vulnerable to anthropic pressure and to the effects of climate change. The different fragilities and opportunities we consider find their location in the sealine, in the different geomorphologic and settlement structures crossed by the coastal freeways and roads, which are analysed within some significant buffers. With this perspective, one of the first goals of the research is the construction of a trans-scalar atlas, which relates coastal roads to environmental, demographic and socioeconomic issues, describing quantitative and qualitative aspects and showing criticalities and potentials in different territorial contexts. The atlas is proposed as an operational tool -between different scales and disciplines- useful for constructing national-scale and place-specific interpretations, orienting policies and projects toward systemic knowledge and actions, and highlighting the potential for new scenarios

Psychopathology and clinical features in an Italian sample of patients with myofascial and temporomandibular joint pain: preliminary data.

OBJECTIVE: Aim of this study was to provide data on the relationships between psychopathological variables and temporomandibular disorders (TMD). Sixty-three TMD patients were investigated using clinical and anamnestical psychiatric informations and psychopathological measures. METHODS: Three groups of TMD patients were recruited according to the Research Diagnostic Criteria for TMD guidelines: a group of patients presenting myofascial pain alone (RDC/TMD axis I group I), a group with temporomandibular joint (TMJ) pain alone (RDC/TMD axis I group IIIa, IIIb), and a group presenting both myofascial and TMJ pain. Two secondary groups were identified on the basis of the presence/absence of myofascial pain. The study design provided a psychiatric interview and psychometric assessment including the Symptom Check List-90-Revised (SCL-90-R), the Hamilton Depression Rating Scale (HDRS), and the Hamilton Anxiety Rating Scale (HARS). RESULTS: --Psychiatric evaluation: Myofascial pain patients had higher scores for personal psychiatric history and a history of more frequent psychotropic drug use. --HDRS and HARS: The sample presented scores indicating mild depressive symptoms and moderate anxiety symptoms. --SCL-90-R: The global sample showed acute levels of psychological distress as measured by the GSI score (Global Severity Index). Myofascial pain patients scored higher than TMJ pain patients in the GSI (p = .028), PAR (paranoia; p = .015), PSY (psychoticism; p = .032), and HOS (hostility; p = .034) subscales. CONCLUSIONS: TMD patients showed elevated levels of depression, somatization, and anxiety. These characteristics did not differ significantly between patients with myofascial or TMJ pain. Other specific psychopathological dimensions, detected with SCL-90-R, appeared to be closely associated to the myofascial component

Surgical strategy in primary retroperitoneal tumours.

Sixty-nine patients with primary retroperitoneal tumours (17 benign, 52 malignant including 4 malignant tumours of uncertain origin) were reviewed to determine the best form of surgical strategy. Total resection was performed in 88 per cent of benign cases and in 65 per cent of malignant cases. In 62 per cent of the total resections for malignant tumours, en bloc excision included adjacent organs or anatomical structures. Operative mortality rate (in terms of the total number of operations performed) was 5 per cent. Postoperative complications occurred in 14 per cent and recurrences in 35 per cent. The overall 5-year survival rate was 67 per cent in patients with totally resected tumours and zero in patients whose tumours were treated by partial resection or biopsy. An aggressive surgical approach aimed at total excision of the tumour is the best form of therapy currently available. In the totally resected retroperitoneal tumour, the use of adjuvant radiotherapy and/or chemotherapy depends on the grade of the malignancy and clearance as assessed histologically. Careful follow-up based on the use of computerized axial tomography and ultrasound allows early identification of recurrence at a stage when the recurrence is amenable to total resection

Main photophysical properties of oxyblepharismin

Oxyblepharismin is the photo-oxidized form of blepharismin, the chromophore responsible for the photophobic response of heterotrich ciliate Blepharisma joponicum, and represents a nice model for the study of phototransduction. In this work, we focused on the photophysical characterization of OxyBP, in view of highlighting the main features related to excitation and emission. By a combined experimental and computational approach we identified the main features of absorption and fluorescence emission of the molecule in solvents of different properties, identifying the nature of transitions as well as the possible heterogeneity at ground/excited state. The thorough photophysical characterization of OxyBP is meant to provide the starting point for the elucidation of the photo-transduction pathway in vivo