Recent developments in the PySCF program package.

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science.

Effect of ICD Therapies on Mortality in the OMNI Trial.

BACKGROUND: Analyses from primary prevention trials on implantable cardioverter defibrillator (ICD) therapy have shown an association between shocks and increased mortality. Recent data suggest a similar association with antitachycardia pacing (ATP). OBJECTIVE: The OMNI study is an observational study of pacemaker and ICD use. We aim to examine associations between ICD therapies and mortality in this setting. METHODS: A total of 2,255 OMNI patients with ICDs were included. Treated episodes were classified as appropriate or inappropriate. Patients were assigned into 1 of 3 groups depending on whether the episode required ATP only, single shock, or multiple shocks, and then followed for all-cause mortality. Additionally, we aimed to determine the frequency with which inappropriate ATP precipitated ventricular arrhythmias that led to shock, since this has been suggested as a mechanism of harm. RESULTS: Over a mean follow-up of 39 ± 19 months, there were a total of 470 deaths (21%). Compared to patients with no treated episodes, patients with appropriate therapy had greater risk of death. Hazard ratios were 1.46 (95% confidence interval [CI] 1.05-2.02; P = 0.023) for the ATP-only group, 2.11 (95% CI 1.51-2.96; P < 0.001) for the single-shock group, and 2.55 (95% CI 1.43-4.57; P = 0.002) for the multishock group. There was no significant association between any type of inappropriate therapy and increased mortality. We identified only 7 instances of inappropriate ATP precipitating ventricular arrhythmia resulting in shock. CONCLUSIONS: Patients receiving appropriate therapy of all types had increased mortality compared to those with no episodes. Furthermore, inappropriate ATP rarely precipitates ventricular arrhythmias.

[Correlation Analyses between Obesity/Overweight and Constitutions of Chinese Medicine/Cardio- vascular Risk Factors in Elderly Residents of a Community in Guangzhou].

Objective To analyze the correlation between obesity/overweight and constitutions of Chinese medicine (CM)/cardiovascular risk factors in elderly residents of Tianhe District Wushan Com- munity, Guangzhou City. Methods Recruited were 1 054 elderly residents (over 60 years), who had free health examinations in Tianhe District Wushan Community of Guangzhou City from October 2014 to September 2015. They were assigned to the obesity group (107 cases) , the overweight group (431 ca- ses) , and the normal weight group (516 cases) according to body mass index (BMI) by randomized sampling. Constitution types of CM were assessed using Classification and Judgment of Constitution Types of CM. Health files were filled in. General indices such as waist circumference, blood pressure, etc., and blood biochemical indicators such as fasting blood glucose, blood lipids, uric acid, blood creati- nine, etc. were detected. The correlation between constitution types of CM and obesity/overweight was analyzed using multivariate Logistic regression analysis. Results Among the 1 054 elderly residents, 75. 62% (797/1 054) of those were of biased constitution and 24. 38% (257/1 054) were of normal consti- tution. Phlegm dampness (247 cases, 23. 43%), yin deficiency (150 cases, 14. 23%), and qi deficiency (136 cases, 12. 90%) constitution were top 3 commonly seen biased constitution types. Multiple Logistic regression analysis showed that the risk of obese/overweight patients of phlegm dampness constitution was 61. 641 times (Cl: 24. 491 -155. 144) and 9. 393 times (Cl: 5. 910 -14. 929) that of subjects of nor- mal constitution respectively (P <0. 01) ; the risk of obese/overweight patients of dampness heat consti- tution was 21. 478 times (Cl: 6. 978 -66. 102) and 4. 505 times ( Cl: 2. 308 -8. 793) that of subjects of normal constitution respectively (P <0. 01) ; the risk of obese/overweight patients of qi deficiency consti- tution was 3.408 times ( Cl:1. 161 -10. 004) and 1. 655 times (Cl: 1. 062 -2. 580) that of subjects of nor- mal constitution respectively (P <0. 05). Compared with normal body weight senile, the incidences of ab- dominal obesity, hypertension, diabetes were obviously higher in obese/overweight senile (P <0. 01 , P < 0. 05). Their values of fasting blood glucose, triglyceride, high-density lipoprotein, and uric acid were ob- viously higher than those in normal body weight senile (P <0. 01). Conclusions Community obese/over- weighed elderly residents have the tendency of phlegm dampness, dampness heat, and qi deficiency constitutions. Compared with the normal body weight senile, they have higher risk of cardiovascular risk factors, and increased risks of suffering from hypertension, diabetes, and dyslipidemia.

Association of Body Mass Index With Care and Outcomes in Patients With Atrial Fibrillation: Results From the ORBIT-AF Registry.

OBJECTIVES: This study sought to determine the association between body mass index (BMI) and clinical outcomes among patients with prevalent atrial fibrillation (AF). BACKGROUND: Higher BMI is an independent risk factor for incident AF. However, its impact on management strategies and clinical outcomes among patients with prevalent AF is unclear. METHODS: Patients with AF enrolled in the ORBIT-AF (Outcomes Registry for Better Informed Treatment of Atrial Fibrillation) registry from June 2010 through August 2011 were stratified into BMI-based categories as normal weight, overweight, class I obese, class II obese, and class III obese. Unadjusted and adjusted Cox frailty models were constructed to assess the association of BMI with clinical outcomes over a 2-year follow-up. RESULTS: We evaluated 9,606 patients with AF (42% women; 78% overweight/obese) from 174 ORBIT participating practices in the United States. Higher BMI patients were younger and had a greater prevalence of diabetes, hypertension, and obstructive sleep apnea (OSA). Use of anticoagulation and rhythm control strategies was significantly greater among higher BMI patients. Rates for all-cause mortality and thromboembolic events decreased in a near linear fashion across increasing BMI categories (p < 0.001). After multivariable adjustment, higher BMI was associated with lower risk for all-cause mortality with lowest risk among class I obese patients (hazard ratio [HR]: 0.65; 95% CI: 0.54 to 0.78); reference: normal weight). For every 5-kg/m2 increase in BMI, the odds of risk-adjusted mortality were 7% lower. In contrast, BMI was not associated with adjusted risk for thromboembolic events and AF progression. CONCLUSIONS: Although AF patients with higher BMI were significantly younger, higher BMI in AF patients was associated with similar or better clinical outcomes.

Preventing shoulder pain after cardiac rhythm management device implantation: a randomized, controlled study.

INTRODUCTION: Shoulder pain and disability ipsilateral to the implant site is a common complication of cardiac rhythm device implantation, yet very little has been published about this morbidity. We designed a study to assess the potential benefit of a simple exercise protocol in preventing shoulder pain postoperatively. METHODS AND RESULTS: Patients undergoing subcutaneous device implantation were randomized to one of two groups. The control group received standard instructions, whereas the exercise group was instructed on specific exercises aimed at strengthening or stretching the shoulder girdle, to be completed 3 days per week. Groups were postoperatively monitored for the development of shoulder discomfort and shoulder impingement by using physical examination and disability questionnaires. At 1 month, seven of 21 control patients reported developing shoulder pain or discomfort compared to one of 23 in the exercise group (P = 0.02). At 6 months, four of 23 control patients still reported worsening shoulder symptoms, compared to none in the exercise group (P = 0.11). In the control group, five of 19 patients developed a positive impingement test at 1 month, versus none in the exercise group (P = 0.01). Scores for the questionnaires designed to assess shoulder pain and dysfunction were worse in the control group. There were no activity-related complications in either group. CONCLUSION: Shoulder pain and disability occurs often following cardiac rhythm management device implantation. A simple exercise program aimed at strengthening the shoulder girdle is effective at preventing this complication.

Peripheral embolic events during endovascular treatment of infra-inguinal chronic total occlusion.

Reliance on angiographic detection of peripheral embolic events during endovascular treatment of peripheral arterial disease not only underestimates its true incidence but is the leading cause for underdeveloped embolic protection strategies during peripheral arterial interventions. Detection of distal embolic signals especially during percutaneous treatment of infra-inguinal chronic total occlusions (CTO) remains unknown. We report Doppler ultrasound detection of distal embolic signals, during phases of percutaneous intervention involving recanalization of a superficial femoral artery CTO.

Protein transduction as a means of effective manipulation of Cdc42 activity in primary T cells.

The Rho family GTPase Cdc42 is a critical regulator of cellular polarization from yeast to man. An analysis of its function in T cell activation is therefore of interest. This analysis poses two substantial challenges, similar to the analysis of many other critical T cell signaling intermediates. First, Cdc42 is required for development and cell survival, necessitating short-term manipulation of its activity. Second, Cdc42 is likely involved in multiple signaling pathways, requiring approaches to distinguish multiple roles. To address these challenges, we first determined and quantified spatio-temporal patterns of Cdc42 activity using live cell video fluorescence microscopy. This generates hypotheses at which times and locations Cdc42 might play possibly distinct roles. Second and as the focus of this manuscript, we employed protein transduction to manipulate Cdc42 activity for the generation of causality. Protein transduction allows such manipulation to be short-term, quantitative, and with multiple reagents. Here, we characterize uptake, retention, and subcellular distribution of protein transduction reagents. We describe how a more quantitative single cell analysis of Cdc42 activity provides superior distinction between experimental conditions. And we show how we have used dose responses of the protein transduction reagents to minimize side effects while retaining efficacy. We suggest that our strategy is an important complement to more established techniques to study protein function in primary T cells, in particular in the investigation of signaling intermediates that are essential for cell survival and regulate multiple aspects of T cell activation.