The hardness profile as a tool to detect spurious stationary points in the potential energy surface

The energy and hardness profile for a series of inter and intramolecular conformational changes at several levels of calculation were computed. The hardness profiles were found to be calculated as the difference between the vertical ionization potential and electron affinity. The hardness profile shows the correct number of stationary points independently of the basis set and methodology used. It was found that the hardness profiles can be used to check the reliability of the energy profiles for those chemical system

Density functional energy decomposition into one- and two-atom contributions

The present work provides a generalization of Mayer's energy decomposition for the density-functional theory (DFT) case. It is shown that one- and two-atom Hartree-Fock energy components in Mayer's approach can be represented as an action of a one-atom potential VA on a one-atom density ρ A or ρ B. To treat the exchange-correlation term in the DFT energy expression in a similar way, the exchange-correlation energy density per electron is expanded into a linear combination of basis functions. Calculations carried out for a number of density functionals demonstrate that the DFT and Hartree-Fock two-atom energies agree to a reasonable extent with each other. The two-atom energies for strong covalent bonds are within the range of typical bond dissociation energies and are therefore a convenient computational tool for assessment of individual bond strength in polyatomic molecules. For nonspecific nonbonding interactions, the two-atom energies are low. They can be either repulsive or slightly attractive, but the DFT results more frequently yield small attractive values compared to the Hartree-Fock case. The hydrogen bond in the water dimer is calculated to be between the strong covalent and nonbonding interactions on the energy scale

Synthesis, binding affinity, and molecular docking analysis of new benzofuranone derivative as pontential antipsychotics

The complex etiology of schizophrenia has prompted researchers to develop clozapine-related multitargetstrategies to combat its symptoms. Here we describe a series of new 6-aminomethylbenzofuranones in aneffort to find new chemical structures with balanced affinities for 5-HT2 and dopamine receptors. Throughbiological and computational studies of 5-HT2A and D2 receptors, we identified the receptor serine residuesS3.36 and S5.46 as the molecular keys to explaining the differences in affinity and selectivity betweenthese new compounds for this group of receptors. Specifically, the ability of these compounds to establishone or two H-bonds with these key residues appears to explain their difference in affinity. In addition, wedescribe compound 2 (QF1004B) as a tool to elucidate the role of 5-HT2C receptors in mediating antipsychoticeffects and metabolic adverse events. The compound 16a (QF1018B) showed moderate to high affinitiesfor D2 and 5-HT2A receptors, and a 5-HT2A/D2 ratio was predictive of an atypical antipsychotic profile.

Mutations inducing divergent shifts of constitutive activity reveal different modes of binding among catecholamine analogues to the beta(2)-adrenergic receptor.

1. We compared the changes in binding energy generated by two mutations that shift in divergent directions the constitutive activity of the human beta(2) adrenergic receptor (beta(2)AR). 2. A constitutively activating mutant (CAM) and the double alanine replacement (AA mutant) of catechol-binding serines (S204A, S207A) in helix 5 were stably expressed in CHO cell lines, and used to measure the binding affinities of more than 40 adrenergic ligands. Moreover, the efficacy of the same group of compounds was determined as intrinsic activity for maximal adenylyl cyclase stimulation in wild-type beta(2)AR. 3. Although the two mutations had opposite effects on ligand affinity, the extents of change were in both cases largely correlated with the degree of ligand efficacy. This was particularly evident if the extra loss of binding energy due to hydrogen bond deletion in the AA mutant was taken into account. Thus the data demonstrate that there is an overall linkage between the configuration of the binding pocket and the intrinsic equilibrium between active and inactive receptor forms. 4. We also found that AA mutation-induced affinity changes for catecholamine congeners gradually lacking ethanolamine substituents were linearly correlated to the loss of affinity that such modifications of the ligand cause for wild-type receptor. This indicates that the strength of bonds between catechol ring and helix 5 is critically dependent on the rest of interactions of the beta-ethanolamine tail with other residues of the beta(2)-AR binding pocket.

A double layer model of the gas bubble/water interface

Zeta potential is a physico-chemical parameter of particular importance to describe sorption of contaminants at the surface of gas bubbles. Nevertheless, the interpretation of electrophoretic mobilities of gas bubbles is complex. This is due to the specific behavior of the gas at interface and to the excess of electrical charge at interface, which is responsible for surface conductivity. We developed a surface complexation model based on the presence of negative surface sites because the balance of accepting and donating hydrogen bonds is broken at interface. By considering protons adsorbed on these sites followed by a diffuse layer, the electrical potential at the head-end of the diffuse layer is computed and considered to be equal to the zeta potential. The predicted zeta potential values are in very good agreement with the experimental data of H-2 bubbles for a broad range of pH and NaCl concentrations. This implies that the shear plane is located at the head-end of the diffuse layer, contradicting the assumption of the presence of a stagnant diffuse layer at the gas/water interface. Our model also successfully predicts the surface tension of air bubbles in a KCl solution. (c) 2012 Elsevier Inc. All rights reserved.

Evalution of Hot Mix Asphalt Moisture Sensitivity Using the Nottingham Asphalt Test Equipment, July 2005

Moisture sensitivity of Hot Mix Asphalt (HMA) mixtures, generally called stripping, is a major form of distress in asphalt concrete pavement. It is characterized by the loss of adhesive bond between the asphalt binder and the aggregate (a failure of the bonding of the binder to the aggregate) or by a softening of the cohesive bonds within the asphalt binder (a failure within the binder itself), both of which are due to the action of loading under traffic in the presence of moisture. The evaluation of HMA moisture sensitivity has been divided into two categories: visual inspection test and mechanical test. However, most of them have been developed in pre-Superpave mix design. This research was undertaken to develop a protocol for evaluating the moisture sensitivity potential of HMA mixtures using the Nottingham Asphalt Tester (NAT). The mechanisms of HMA moisture sensitivity were reviewed and the test protocols using the NAT were developed. Different types of blends as moisture-sensitive groups and non-moisture-sensitive groups were used to evaluate the potential of the proposed test. The test results were analyzed with three parameters based on performance character: the retained flow number depending on critical permanent deformation failure (RFNP), the retained flow number depending on cohesion failure (RFNC), and energy ratio (ER). Analysis based on energy ratio of elastic strain (EREE ) at flow number of cohesion failure (FNC) has higher potential to evaluate the HMA moisture sensitivity than other parameters. If the measurement error in data-acquisition process is removed, analyses based on RFNP and RFNC would also have high potential to evaluate the HMA moisture sensitivity. The vacuum pressure saturation used in AASHTO T 283 and proposed test has a risk to damage specimen before the load applying.

Executive Order Number Ten, March 22, 1984

Order a procedure to be used to allocate the total prinipal amount of bonds which can be issued by political subdivision of the state.

Executive Order Number Twenty Two, February 19, 1986

Provide a method of allocating the total amount of bonds which may be issued with the State in any calender year among the various polictical subdivisions an issuing agencies and authorities of the State.

Executive Order Number Twenty Five, November 17, 1986

Amend Executive Order #22 to Provide a procedure for allocation the total principal amount of bonds which can be issued by political subdivisions of the State during any calender year.

Study of parental models: building an instrument for their exploration

Objective: This research presents the construction of an attributional questionnaire concerning the different parental models and factors that are involved in family interactions. Method: A mixed methodology was used as a foundation to develop items and respective pilots that allowed checking the validity and internal consistency of the instrument using expert judgment. Results: An instrument of 36 statements was organized into 12 categories to explore the parental models according to the following factors: parental models, breeding patterns, attachment bonds and guidelines for success, and promoted inside family contexts. Analyzing these factors contributes to the children’s development within the familiar frown, and the opportunity for socio-educational intervention. Conclusion: It is assumed that the family context is as decisive as the school context; therefore, exploring the nature of parental models is required to understand the features and influences that contribute to the development of young people in any social context.





Cis-configured aziridines are new pseudo-irreversible dual-mode inhibitors of Candida albicans secreted aspartic protease 2

A series of cis-configured epoxides and aziridines containing hydrophobic moieties and amino acid esters,were synthesized as new potential inhibitors of the secreted aspartic protease 2 (SAP2) of Candida albicans. Enzyme assays revealed the N- benzyl-3-phenyl-substituted aziridines 11 and 17 as the most potent inhibitors, with second-order inhibition, rate constants (k(2)) between 56000 and 12-1000 M-1 min(-1). The compounds were shown to be pseudo-irreversible dual-mode, inhibitors: the interm ediate esterified enzyme resulting from nucleophilic ring opening was hydrolyzed and yielded amino alcohols as transition state-mimetic reversible inhibitors. The results of docking studies with the ring-closed aziridine forms of the inhibitors suggest binding modes mainly dominated by hydrophobic interactions with the S1, S1' S2, and S2' subsites of the protease, and docking studies with the processed amino alcohol forms predict additional hydrogen bonds of the new hydroxy group to the active site Asp residues. C. albicans growth assays showed the compounds to decrease SAP2-dependent growth while not affecting SAP2-independent growth.

Debt and deficit fluctuations and the structure of bond markets

This paper tests for the market environment within which US fiscal policyoperates, that is we test for the incompleteness of the US government bondmarket. We document the stochastic properties of US debt and deficits andthen consider the ability of competing optimal tax models to account forthis behaviour. We show that when a government pursues an optimal taxpolicy and issues a full set of contingent claims, the value of debthas the same or less persistence than other variables in the economyand declines in response to higher deficit shocks. By contrast, ifgovernments only issue one-period risk free bonds (incomplete markets),debt shows more persistence than other variables and it increases inresponse to expenditure shocks. Maintaining the hypothesis of Ramseybehavior, US data conflicts.

On the term structure of Interbank interest rates: Jump-diffusion processes and option pricing

In this paper we study the dynamic behavior of the term structureof Interbank interest rates and the pricing of options on interest ratesensitive securities. We posit a generalized single factor model withjumps to take into account external influences in the market. Daily datais used to test for jump effects. Qualitative examination of the linkagebetween Monetary Authorities' interventions and jumps are studied. Pricingresults suggests a systematic underpricing in bonds and call options ifthe jumps component is not included. However, the pricing of put optionson bonds presents indeterminacies.

Iowa Budget Report, Building on our Progress: Protecting our Priorities, 2009

*********** Some files are large and will take time to load. *********** Seven Files: 1)Report Cover, 2)Table of Contents, 3)Statewide Financial Summaries, 4)Department Budgets, 5)Capitol Projects, 6)Associated Financial Documents, 7)Budget Report. To Members of the 82nd General Assembly, As we begin the second year of our Administration, we are pleased to submit the Fiscal Year 2009 budget for the State of Iowa pursuant to Iowa Code Section 8.21 and our constitutional authority. This budget recognizes the progress that we began last year with improvements in education, economic development, energy independence, and health care; provides funding for new policy initiatives in these areas; and is based on fiscally sound budget practices. Building on last year’s accomplishments, our Fiscal Year 2009 General Fund budget proposes an additional $75 million for increasing teachers’ salaries as part of our goal to move Iowa closer to the national average. We lay the foundation for student achievement by recommending $32.1 million for pre-school education, and we also propose $177.5 million in total for community colleges and $726.2 million in total for Regents universities. To make our State more energy independent, our General Fund budget appropriates the second-year funding of $25 million for the new Iowa Power Fund. The newly established Office of Energy Independence will soon start making awards from the Power Fund. Apart from the budget, we will be making several proposals to implement the new State energy plan. We have pledged to expand the number of Iowans who have health-care coverage. As a result, we are recommending additional funding for enrollment growth in the State Children Health Insurance Program (SCHIP). These additional funds will help the State provide coverage for another 25 percent of children who are eligible but not yet enrolled in hawk-i and the Iowa Medicaid Program. To protect the safety of Iowans, we are recommending issuance of revenue bonds for approximately $260 million in net proceeds to build a new state penitentiary in Ft. Madison, renovate and expand the Women’s Correctional Institution at Mitchellville, upgrade kitchen facilities at the Rockwell City and Mt. Pleasant Correctional Institutions, and expand Community-Based Correctional Facilities in Ottumwa, Sioux City, Waterloo, and Des Moines. Additionally, we are including funding for developing a prototype program for providing parolees and low-risk offenders with mental health and drug abuse treatment and educational services to help them make a crime-free re-entry into our communities. As part of this Capitals Budget, we also propose using $20 million for the State’s matching share for building new facilities at the Iowa Veterans Home. Iowa Budget Report iv Fiscal Year 2009 Importantly, our budget continues to fully fund our State’s Reserve Funds to help buffer Iowa from any future economic downturn. We recommend reimbursing $78.2 million to the Property Tax Credit Fund as part of our multi-year proposal to correct bad budgeting practices and eventually restore $160.0 million to this Fund. To provide more transparency, we are transferring operational expenditures in the Rebuild Iowa Infrastructure Fund to the General Fund and expenditures from the Endowment for Healthy Iowans and Healthy Iowans Tobacco Trust Funds to the General Fund. We believe that Iowa has charted a new course of becoming energy independent, providing quality pre-school education, recognizing the importance of our teachers, and providing greater health coverage for children. Our Fiscal Year 2009 budget and policy priorities reflect our continuing faith in Iowa’s ability to be the best state in the nation. We look forward to working with you in a bi-partisan and all-inclusive manner to build on our progress and protect our priorities. Sincerely, Chester J. Culver Governor Patty Judge Lt. Governor

Comunidade política, imigração e coesão social: o caso português

This work contributes to an understanding of how the existence of multiple ethnic- cultural belongings in the political community concurs with the maintenance of a socially cohesive and politically united community. Considering the immigration reality in Portugal, we tried to identify the bonds that link immigrants to the political community and how those bonds can be mobilized to integrate immigrants in a common living project inside the national territory. Methodologically, this investigation is based in a qualitative and quantitative analysis of the policies and measures applied in Portugal in the immigration sphere, as well as the results of the empirical work we carried out with two immigration groups (Brazilians and Cape Verdeans) living in Lisbon’s metropolitan area, and the answers to a survey we sent to immigrant associations. The results of this research revealed the existence of a certain political ambivalence concerning the immigrant integration process, which expresses itself to a certain degree in the way national citizens and immigrants appraise the immigrant contribution to Portuguese society. The prevailing and blurred idea states that immigration expenses don’t make up for the benefits, and that is likely to influence the mutual relationship established between the two. Despite the existence of objective situations of social and economic disparity and despite a feeling of discrimination shared between immigrants, it is possible to identify a progressive citizenship universalization and the formal acceptance of immigrant religious and cultural traditions, even though the Portuguese parliament does not reflect such diversity. Thus, we perceive the possibility of warranting specific ethnic and cultural minority rights without the ethnicization or culturalization of political representation, and the general standards that serve as a backbone to the national political community might be enough to warrant that protection. Notwithstanding, some signs suggest that immigrant access to public sphere might not be easy, and this might have repercussions in the visibility and in the public discussion of demands, with outcomes on the type of integration policies Portugal applies.