Development of a machine learning interatomic potential for exploring pressure-dependent kinetics of phase transitions in germanium.

We introduce a data-driven potential aimed at the investigation of pressure-dependent phase transitions in bulk germanium, including the estimate of kinetic barriers. This is achieved by suitably building a database including several configurations along minimum energy paths, as computed using the solid-state nudged elastic band method. After training the model based on density functional theory (DFT)-computed energies, forces, and stresses, we provide validation and rigorously test the potential on unexplored paths. The resulting agreement with the DFT calculations is remarkable in a wide range of pressures. The potential is exploited in large-scale isothermal-isobaric simulations, displaying local nucleation in the R8 to ß-Sn pressure-induced phase transformation, taken here as an illustrative example.

Impact of a chronic care model based on patient empowerment on the management of Type 2 diabetes: effects of the SINERGIA programme.

AIMS: Several chronic care models for diabetes have been implemented in Italy, although conclusive data on their effectiveness are lacking. In the Cusano-Milanino diabetes clinic, patients with Type 2 diabetes with a stable disease/therapy (i.e. a steady level of HbA(1c) without need for therapy changes) are included in the SINERGIA programme: diabetologists, nurses and dietitians empower patients and telemedicine resources are utilized efficiently. METHODS: Clinical outcomes measured in the year before and after the initiation of SINERGIA were compared. A generalized hierarchical linear regression model for repeated measures was used. RESULTS: Altogether, 1004 patients were included; baseline characteristics were (mean ± sd): age 66.6 ± 6.2 years, 54.1% male, diabetes duration 10.8 ± 7.7 years, BMI 29.5 ± 4.8 kg/m(2) , HbA(1c) 6.9 ± 0.9% (52 ± 14 mmol/mol); 72.9% of patients were treated with anti-hypertensive drugs; 32.7% were treated with lipid-lowering drugs. After a median follow-up of 12 months (range 6-24 months), the proportion of patients with HbA(1c) ≤ 7.0% (≤ 53 mmol/mol) increased from 32.7 to 45.8% (P<0.0001), while those with HbA(1c) ≥9% (≥75 mmol/mol) decreased from 10.5 to 4.3% (P<0.0001). Patients with LDL cholesterol <100 mg/dl (<2.59 mmol/l) increased from 40 to 47% (P <0.0001), while those with LDL cholesterol ≥130 mg/dl (≥3.36 mmol/l) decreased from 26.6 to 19.7%; blood pressure levels were slightly improved. The mean number of face-to-face encounters decreased from (median and range) 2.8 (2.3-3.4) to 2.3 (1.9-2.7) (P<0.0001) visits per patient/year. CONCLUSIONS: The SINERGIA model is effective in improving metabolic control and major cardiovascular risk factors, while allowing diabetologists to dedicate more time to patients with more acute disease.

A bio-psycho-social approach in elderly population: outcome of adapted physical activity in patients with osteoarthritis.

BACKGROUND: The beneficial effect of physical activity on a large spectrum of diseases is well known, with particular importance for elderly people. Among the different types of activity, adapted physical activity (APA) has been applied in a number of disease-related physical deficit. OBJECTIVE: The purpose of this study is to determine the outcome of a six months APA program in elder patients with osteoarthritis concerning physical and functional health and as second endpoint to determine the potential effect of AFA on reducing the risk of institutionalization. METHODS: The clinical indexes used to assess the outcome included the Blaylock Risk Assessment Screening Score (BRASS), the Psychological General Well Being Index (PGWBI), the Cumulative Illness Rating Scale (CIRS), the Short Physical Performance Battery (SPPB), and the visual analogue scale (VAS). RESULTS: A significant difference (p = 0.047) between the pre-APA and the post-APA value was found for BRASS, and highly significant differences (p <0.0001) were found for SPBB and VAS. CONCLUSIONS: These findings show that a six months APA program in elder patients with osteoarthritis improves physical function, reduces pain intensity and decreases the risk of institutionalization. Moreover the positive outcome of APA we found in elder patients with osteoarthritis suggests a more frequent use of such rehabilitation approach, also evaluating its economic impact on this disease.