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Nowadays, progress in the determination of three-dimensional macromolecular structures from diffraction images is achieved partly at the cost of increasing data volumes. This is due to the deployment of modern high-speed, high-resolution detectors, the increased complexity and variety of crystallographic software, the use of extensive databases and high-performance computing. This limits what can be accomplished with personal, offline, computing equipment in terms of both productivity and maintainability. There is also an issue of long-term data maintenance and availability of structure-solution projects as the links between experimental observations and the final results deposited in the PDB. In this article, CCP4 Cloud, a new front-end of the CCP4 software suite, is presented which mitigates these effects by providing an online, cloud-based environment for crystallographic computation. CCP4 Cloud was developed for the efficient delivery of computing power, database services and seamless integration with web resources. It provides a rich graphical user interface that allows project sharing and long-term storage for structure-solution projects, and can be linked to data-producing facilities. The system is distributed with the CCP4 software suite version 7.1 and higher, and an online publicly available instance of CCP4 Cloud is provided by CCP4., The following funding is acknowledged: Biotechnology and Biological Sciences Research Council (grant No. BB/L007037/1; grant No. BB/S007040/1; grant No. BB/S007083/1; grant No. BB/S005099/1; grant No. BB/S007105/1; award No. BBF020384/1); Medical Research Council (grant No.MC_UP_A025_1012; grant No. MC_U105184325); Ro¨ntgenA˚ ngstro¨m Cluster (grant No. 349-2013-597); Nederlandse Wetenschappelijke Organisatie (grant No. TKI 16219).

We asked a random sample of the Michigan population to identify their average tax rate in the federal individual income tax. We find that 84.9 percent of respondents overstate their actual average ...

Using survey data from a random sample of the Michigan adult population, we investigate the relationship between individuals' perceptions of income inequality, economic mobility, and labor-market discrimination, and their preferences regarding a wide variety of public policies. These include policies (such as cash payments for the poor) that are economic in nature, as well as other policies (such as abortion and the death penalty) that are not narrowly economic. Our results indicate that perceptions of income inequality, economic mobility, and labor-market discrimination play an important role in explaining the variation in policy preferences. These effects tend to be more important for issues on which the degree of political polarization is relatively small. However, in many cases, these perceptions also have significant effects for issues that are more polarized. Self-reported ideology has no significant effects on preferences toward the policies for which polarization is small, but ideology has large and significant effects for the more highly polarized variables.

We study the changes in the distribution of household income from 1976 to 2008 in the 50 states of the United States and the District of Columbia, using annual data from the Current Population Survey. Most jurisdictions experienced an increase in household income inequality, although there are considerable differences in the precise patterns of disequalization. Many of the jurisdictions with the largest increases in inequality were in the Northeast, while many of the jurisdictions with small increases in inequality, or even small decreases, were in the South, the Plains, and the Mountains. In most jurisdictions, we document a pattern of divergence between the top and the middle of the income distribution, but we do not find a similar degree of divergence between the middle and bottom of the distribution. Thus, the increases in overall inequality in most jurisdictions were dominated by changes in the upper half of the income distribution. Regression analysis indicates that an increase in the proportion of the population which is comprised of high-school graduates tends to be associated with a decrease in income inequality, while an increase in the proportion of people with education beyond a bachelor's degree tends to be associated with an increase in inequality. An increase in the unemployment rate tends to be associated with an increase in inequality, as does an increase in the proportion of families headed by a single parent. An increase in the percentage of income in the jurisdiction that comes from transfer payments tends to be associated with a reduction in income inequality, as does an increase in the percentage of the jurisdiction's economy in manufacturing. Jurisdictions that started with a higher level of inequality tended to have lower rates of inequality growth. Many of these jurisdictions had very low levels of high-school attainment at the beginning of the period but experienced relatively rapid increases in high-school attainment over the ensuing decades.

We study the changes in the distribution of household income in Michigan from 1976 to 2013, with comparisons to the other 49 states and the District of Columbia. In Michigan, the gap between the 90th and the 50th percentiles increased substantially, but the gap between the 50th and the 10th percentiles decreased slightly. Thus in Michigan (and in most other jurisdictions), the increases in overall inequality were dominated by changes in the upper half of the income distribution. If we include in-kind transfer payments in the income definition, our measures of income inequality are reduced, typically by from five to fifteen percent. The income of the median black household increased very slightly compared to median white household income, but the rate of increase was much less than that of the US as a whole. Panel regression analysis for the 50 states and DC indicates that an increase in high school graduates as a percent of the population is associated with a decrease in income inequality, while an increase in the percentage with education beyond a Bachelor's degree is associated with an increase in inequality. An increase in the unemployment rate tends to be associated with an increase in inequality. An increase in the percent of income from transfer payments tends to be associated with a reduction in income inequality, as does an increase in the percentage of the jurisdiction's economy in manufacturing.

After the existence of general equilibrium was proved in the early 1950s, the next decade brought applications of general-equilibrium theory to policy issues such as the welfare effects of tariffs and the incidence of the corporate income tax. By the 1970s, general-equilibrium theory was being applied to practical problems through the numerical implementation of models calibrated to actual data, in what has become known as applied or computational general-equilibrium analysis (AGE, CGE). AGE is actually an umbrella term for a diverse family of related approaches, which we outline below. We focus most on the intellectual tradition of Herbert Scarf because his is distinct from other branches of AGE analysis as “the most direct link between [general-equilibrium] theoretical work and CGE modeling” (Peter Dixon and B.R. Parmenter 1996, 6). Scarf’s work took place in the context of post-war institutional collaborations between the Cowles Commission for Research in Economics, the RAND Corporation, Yale University, and Stanford University, as well as the shift in economics toward mathematical exposition. We consider how general-equilibrium theory became applied. Building on advances in applied mathematics and computing capabilities, Scarf’s algorithm allowed researchers to find an explicit numerical solution for a Walrasian general-equilibrium system, “a revolutionary advance that has helped shape policies affecting every American” (Glenn Hubbard in Sam Roberts 2015). The history of AGE analysis reveals how developments since the 1970s, including computerization, have profoundly shaped the economist’s approach to applied economics.

We examine the change in the distribution of property tax payments resulting from Michigan’s imposition of a property tax assessment growth cap in 1994. The cap restricts growth in property value for tax purposes to the infl ation rate, for those maintaining continuous ownership. Upon sale, however, the tax base is adjusted to refl ect market value. Using data from a survey conducted in 2008, we fi nd that long-time homeowners enjoy an average reduction in effective tax rates (relative to new homeowners) of 19 percent. The cap also appears to have reduced effective property tax rates for older homeowners, and for those with higher incomes.

Using data from the Current Population Survey for 1997 and 2001, we estimate the probability that a consumer engages in online shopping. We use variation in sales–tax rates by county to identify the effects of the sales–tax rate in the home county and adjacent counties. We also control for the sales–tax base. The estimates are consistent with the interpretation that consumers use Internet shopping to avoid sales taxes. In addition, consumers who live adjacent to counties with lower sales–tax rates are less likely to shop via the Internet, all else equal. We interpret this as evidence of cross–border shopping.

We present the case of a 41-year-old woman who presented with gross hematuria, urinary urgency and frequency, and intermittent abdominal pain after vaginal hysterectomy 2 years prior. The presence of an adnexal mass was suspected by pelvic examination and confirmed by transvaginal pelvic ultrasonography. Cystoscopy with biopsy was consistent with an inflammatory bladder polyp, which was initially discovered by pelvic ultrasonography and noted to be contiguous with the adnexal mass. The patient underwent exploratory laparotomy, lysis of adhesions, left salpingoophorectomy, and transvesical resection of the bladder mass. Histology was consistent with ovarian abscess and chronic sinus tract formation that was contiguous with an inflammatory bladder polyp.

We show that, if the utility function is non-homothetic, environmental taxes can have positive non-environmental effects. These effects are illustrated with specific reference to taxes on gasoline and tobacco, in the context of a computational model. We also clarify the relationship between the “double dividend” (associated with a marginal change from a tax system with low reliance on environmentally motivated taxes) and the situation in which the optimal environmental tax rate is greater than the Pigouvian tax rate. These two situations are generated by rather similar combinations of parameters.

Previous studies have documented a gender gap in the study of economics in Canada, the UK, and the US. One important factor may be women's low expectations about their ability to succeed in economics courses. Women in our sample expect to do less well than men in an introductory microeconomics course, even after controlling for variables relating to family background, academic experience, and mathematics experience. These expectations are partly self-fulfilling, since expected grades have an important and positive effect on class performance. We also find that having taken an economics course in secondary school actually has a negative effect on performance. We observe this negative effect for women and men, but it is more pronounced for women. When we control for both expectations and secondary-school experience with economics, the independent effect of gender is small and insignificant.

The authors measure math skills with a broader set of explanatory variables than have been used in previous studies. To identify what math skills are important for student success in introductory microeconomics, they examine (1) the student's score on the mathematics portion of the ACT Assessment Test, (2) whether the student has taken calculus, (3) whether the student has been required to take remedial mathematics, and (4) the student's score on a test of very basic mathematical concepts. All four measures have significant effects in explaining performance in an introductory microeconomics course. The authors find similar results, regardless of whether they use self-reported information from students or official administrative records from the university. The results suggest that improvements in student performance may depend on improved mastery of basic algebra.

We integrate trade modeling and tax modeling, by evaluating the international spillover effects of changes in US tax policy. We use a static computational general-equilibrium model that divides the world into four regions, with data for 1995 from the Global Trade Analysis Project. We incorporate a labor/leisure choice and international cross-ownership of assets. Our simulations suggest that unilateral elimination of US capital taxation generates welfare gains for the United States. If the other regions do not respond to the US policy change, they suffer welfare losses. However, if all regions eliminate capital taxes, welfare gains accrue for the entire world.

We study the efficiency and distributional effects of financing universal health-insurance coverage, using a computational general equilibrium model of the United States for 1991, with considerable disaggregation among families. Aggregate efficiency losses (primarily from labor supply distortions) range from 0.2 percent to nearly 1 percent of net output. Losses are considerably smaller for a "mandate-with-tax-credit" plan than for full tax finance. All plans redistribute in favor of the poor. The mandate with credit is much better for the highest income groups, but worse for the lower-middle class. The elderly lose in all plans we consider.

Intraoperative cystoscopy is a useful adjunct to surgical procedures that may compromise the integrity of the lower urinary tract. Ureteral injury and the placement of intravesical sutures are risks, especially at teaching facilities, during operations such as retropubic urethropexy, paravaginal repair, or even simple hysterectomy. The conventional use of transurethral cystoscopy during open surgical cases may require repositioning of the patient if not previously placed in Allen stirrups. Alternative practices of bladder examination include placement of a standard cystoscope via an intentional cystotomy through the dome of the bladder. The authors have implemented the direct insertion of a 2 mm microlaparoscope through the bladder dome to verify an intact lower urinary system and found this method to be both efficacious and safe. Visualization is not compromised by the slightly smaller visual field compared to the standard 0 degrees or 30 degrees cystoscope. The perspective of the bladder neck region may be more easily oriented from the superior viewing angle. The authors prefer transvesical cystoscopy with the microlaparoscope for its ease of use, compared to their experience of performing a small cystotomy or routine transurethral cystoscopy.

We simulate the effects of economic integration in the Pacific Rim, using a multi-sector, multi-region, computational general equilibrium model. We use both a perfectly-competitive model (in which cross-hauling is explained by the Armington assumption) and a model with firm-level imperfect competition. Both the perfectly-competitive model and the imperfectly-competitive model suggest that a Pacific free-trade area (FTA) and an East-Asia FTA would generate gains for all member countries, even without the participation of Japan and the United States. The developing nations of Asia are expected to gain more when the United States joins the FTA than when Japan joins. The imperfectly-competitive model simulates substantially larger welfare gains than does the perfectly-competitive model. According to the imperfectly-competitive model, the newly-industrialized countries of Asia would reap very large gains from the establishment of a free-trade area.

Urethral leiomyomas in women arise from the smooth muscle of the urethra and are rare, benign urethral tumors seen primarily in women. We present three cases of urethral leiomyomas identified over a 30-year period at our institution. A 45-year old woman presented with a 1 year history of frequency, nocturia, and hesitancy and was found to have both a 2-cm proximal urethral and a 3-cm posterior bladder leiomyoma. She developed stress urinary incontinence postoperatively and was treated with a Burch colposuspension. A 33-year old woman with hematuria was found to have both a 3-cm urethral and a 3-cm paraurethral leiomyoma at the bladder neck. A 21-year old without urinary complaints was found to have a 3-cm leiomyoma at the urethral meatus. Urethral leiomyomas must be differentiated from paraurethral leiomyomas, which are often asymptomatic and may be removed without disrupting the urethral mucosa or smooth muscle. The removal of urethral myomas may be complicated by the development stress urinary incontinence or urethral stricture.

The SAC (Symmetry Adapted Cluster) and SAC-CI methods have been applied to the calculation of the valence and Rydberg electronic states of ethylene using large basis sets. Three singlet valence states are computed to lie below 10 eV: the V(1B1u) state and the σπ* 21B1g and 21B1g states. The excitation energies obtained for the low-lying Rydberg states are in excellent agreement with experiment, for the most part within 0.1 eV. The assignment of the 3R band to two Rydberg transitions is confirmed.

Relativistic ab initio calculations of the 199 Hg nuclear magnetic shielding constant and the chemical shift of HgX 2 (XCl, Br, I) are presented. The method is a combination of the relativistic spin-free no-pair theory of Sucher and Hess and the spin-orbit unrestricted Hartree-Fock (SO-UHF) method reported previously. For the 199 Hg shileding constant, both the spin-free relativistic (SFR) term, like mass-velocity and Darwin terms, and the SO term are important and they strongly couple with each other. Without them the experimental trend in mercury dihalides cannot be explained even qualitatively. Since these relativistic terms stabilize the orbitals closer to the nucleus, a basis set having larger freedom near the nucleus is appropriate.

Relativistic theory for calculating nuclear magnetic shielding constants is presented and applied to the proton shielding constant of hydrogen halides HX (X = F, Cl, Br, I). The spin-free relativistic (SFR) Hamiltonian is due to the no-pair theory of Sucher and Hess and is dealt with, together with the spin-orbit (SO) operator, by modifying the SO-UHF (unrestricted Hartree-Fock) method proposed previously. The SFR part introduces no new term to the shielding constant than those presented in the SO-UHF method. For the 1H chemical shift, the SO effect of the heavy halogen is important, as reported previously, but the effect of the SFR term is small since it is essentially local on the heavy halogen atom.

The results of large-scale ab initio CI calculations on the electronic states of furan, using a multi-reference multi-root CI method (MRD-CI), are related to new VUV absorption and low-energy electron energy-loss (EEL) measurements, leading to detailed spectral assignments. All of the expected 1,3 ππ ∗ states have been assigned, there being improved agreement between theoretical and experimental energies in all cases. A number of new Rydberg series has been identified by experiment and, for these also, the calculations perform well. In addition, cationic states and ground state molecular electronic properties have been computed.

Objective To report a conservative surgical management of cardiac-extending intravenous (IV) leiomyomatosis. Design Case report. Setting Tertiary care center. Patient(s) A 40-year-old nulligravid with incidentally identified IV leiomyomatosis arising from the right gonadal vein and extending into the right atrium. Intervention(s) First, intraoperative transesophageal echocardiogram was performed that demonstrated the IV leiomyomatosis stalk to be 1.1 cm in diameter without an enlarged tip or adherence to the vessel lumen. Next, the 20-week-size uterus was gently pulled caudally under live visualization of the IV leiomyomatosis tip with transesophageal echocardiogram. As the uterus was pulled caudally, the IV leiomyomatosis tip obviously protruded from the right atrium and down into inferior vena cava. Lastly, the gonadal vein was incised longitudinally and the stalk of the tumor was grasped and extracted through the incision. Main Outcome Measure(s) One-step abdominal surgery for complete tumor resection without sternotomy or cardiac bypass surgery. Result(s) To our knowledge, this is the first reported case of a cardiac-extending IV leiomyomatosis successfully extracted through the gonadal vein. Conclusion(s) In a selected case with logistic step-by-step approach, conservative surgical treatment via gonadal vein extraction could be a feasible option in the management of cardiac-extending IV leiomyomatosis. Systematic literature review highlights important clinical characteristics and management options for IV leiomyomatosis.

The Fe2 molecule is a typical transition metal dimer which has a rather large dissociation energy and a small bond distance compared with the inter‐nuclear distance in the crystalline metal. We have investigated the Fe2 molecule with multireference self‐consistent‐field (MCSCF) and multireference configuration interaction (CI) calculations. The dissociation energy (D e ), the equilibrium nuclear distance (R e ), and the zero‐point frequency (ω e ) were calculated (with observed in parentheses) as 1.57 (1.30±0.22) eV, 2.06 (1.87 to 2.02) Å, and 260.9 (299.6) cm−1, respectively. Thus the agreement between experiment and calculation is very satisfactory, and is a marked improvement on previous theoretical studies. The contribution of the d electrons to the bonding is important and a proper description of correlation effects among the d electrons is indispensable.

Using 1983 data, we develop a 19-sector computational general equilibrium model, incorporating producer-producer externalities and producer-consumer externalities. Simulation results indicate that when additional government expenditure is financed by Pigouvian taxes, the marginal cost of public funds is substantially below one. Labor, sales, and output taxes also affect the output of the polluting industries, and thus have indirect Pigouvian effects which tend to reduce the associated marginal costs of public funds. Pigouvian taxes are usually more efficient than Pigouvian subsidies, since the tax revenue can be used to reduce other taxes.

Nineteen women with stress urinary incontinence (SUI) and low urethral pressure were compared with 106 patients with SUI and normal urethral pressure. All underwent either a revised Pereyra procedure or Burch retropubic urethropexy, and all had detailed clinical and urodynamic evaluations before their operation and one year postoperatively. Surgical procedures effectively stabilized the bladder base and enabled adequate abdominal pressure transmission to the urethra in both groups of women. In spite of these urodynamic findings, the failure rate in women with stress urinary incontinence and low urethral pressure was significantly higher compared with women with good urethral pressure (50% vs 23% for the Pereyra procedure and 33% vs 12% for the Burch procedure [p less than 0.05]), indicating an etiology for their incontinence other than poor support to the urethrovesical junction; therefore, the need for another approach to cure stress incontinence.

In a differential analysis, tax revenue collections are held constant. In a balanced-budget analysis, the spending level is changed, and the level of distortionary taxation is changed correspondingly. Here, income effects are important, and efficiency calculations depend chiefly on uncompensated elasticities, unless government exhaustive expenditure is assumed to substitute closely for cash. A small-scale computational general equilibrium model is constructed, and differential and balanced-budget experiments are performed. Results show that marginal welfare costs, calculated from balanced-budget experiments, can be negative when labor supply functions are backward-bending. Interactions among parameter values and efficiency costs are explored.

To review a series of women with endometriomas developing in the scar of the skin incision performed for cesarean section.A total of 37 patients diagnosed with incisional endometrioma at the time of surgical excision from 1975 to 2005 were identified from the comprehensive surgical database, which includes all operative procedures performed at this institution. The medical records of 33 of the 37 patients were available for review.The endometriomas ranged in size from a diameter of 1-12 cm and were initially observed to be present 6 months to 9 years (mean, 3.2) after the surgical procedure. Diagnosis was best made by needle aspiration of chocolate colored fluid from the mass. Medical therapy with a gonadotropin releasing hormone agonist, medroxyprogesterone acetate or combination oral contraceptives had been attempted in 14 patients without a change in lesion size. All patients were cured by surgical excision of the endometrioma.The overall incidence of incisional endometriomas following cesarean section during the 30-year period was 0.08%. Optimal treatment is by surgical excision. It is hypothesized that failure to close the parietal and visceral peritoneum with sutures at the time of cesarean section may markedly increase the postoperative occurrence of an endometrioma in the skin incision scar.

Aggressive angiomyxoma (AAM) is a distinctive neoplasm seen in the female genital tract. We present the clinicopathological findings of 12 female patients with AAM. Immunohistochemical analysis for vimentin, desmin, smooth-muscle actin (SMA), muscle-specific actin (MSA), S-100, CD44, estrogen receptor (ER), and progesterone receptor (PR) was performed. Mean patient age was 39 years (range 20-77 years). Eight tumors arose in the vulva, two in the suburethral area, and two in the perirectal area. Three were pedunculated (two vulvar and one suburethral). Perineal tumors were locally excised, with limited removal of adjacent tissue or tissue surrounding the pedicle base of pedunculated tumors. Perirectal tumors were removed by wide excision. Tumors ranged 2.8-40.0 cm in size. Eleven patients were followed-up (mean 19 months). Recurrence occurred in one patient 48 months after tumor resection from perirectum and abdomen. Immunohistochemistry showed tumor positivity for vimentin (11/11), desmin (8/11), CD44 (8/11), ER (10/12), PR (11/12), and SMA (3/11). MSA and S-100 were negative. In summary, AAM in the perineum especially pedunculated tumors may possibly require only local excision for definitive treatment. Furthermore, the majority of AAM have CD44 expression.

Research has shown the feasibility of early secondary repair of third- and fourth-degree perineal laceration dehiscence after a short period of inpatient wound preparation; therefore, we evaluated the feasibility of early closure after outpatient wound preparation. In this case series, 23 patients underwent early repair of third- or fourth-degree perineal laceration after outpatient wound preparation. Twenty-one patients (91%) had a fourth-degree dehiscence, whereas two (9%) had a third-degree dehiscence. We repaired the defects after 4-10 days (mean 7) of outpatient debridement and wound preparation. All repairs were successful (95% confidence interval 85-100%), and no subsequent breakdowns occurred. One patient developed a small rectal-perineal fistula which, after irrigation, closed spontaneously within 3 months. Early repair of third- or fourth-degree dehiscence after outpatient wound debridement and preparation is both practical and effective. Forcing patients to wait the traditional 3–4 months before repairing such defects may be both cruel and unnecessary.

OBJECTIVE: Our purpose was to assess the ability of fluorescein to intraoperatively detect viable fallopian and ovarian tissues involved in adnexal torsion. STUDY DESIGN: This prospective study was performed at Los Angeles County + University of Southern California Women's Hospital. Participants were female patients 18 to 45 years old with adnexal torsion confirmed at exploratory celiotomy. Five milliliters of 10% fluorescein were injected intravenously, and the involved untwisted adnexa was observed under ultraviolet light. Nonfluorescent tissue was resected and histologically evaluated. RESULTS: Eleven patients were entered into the study. Mean age was 25 years (range 15 to 42). Eight patients (72%) had preservation of involved ovarian tissue. No complications were associated with this procedure. Only three patients (28%) underwent oophorectomy. CONCLUSION: The use of intravenous fluorescein appears to be a valuable adjunct in the management of adnexal torsion. Application of this technique in reproductive-aged patients resulted in a three-quarter reduction in oophorectomy procedures.

The new minimally invasive transobturator sling for surgical treatment of female genuine stress urinary incontinence is designed to reproduce the natural suspension of the urethral fascia while eliminating the need for retropubic needle passage. We report 3 cases of bladder perforation during the transobturator sling procedure. All injuries were identified intraoperatively by cystoscopy, and successful reinsertion of the mesh was accomplished. Transurethral bladder drainage with a Foley catheter was maintained for 5 to 7 days postoperatively. All 3 patients recovered uneventfully. Routine intraoperative cystoscopy is, therefore, recommended for the identification of bladder injuries during the transobturator sling procedure.