OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application

The semiempirical methods of the OMx family (orthogonalization models OM1, OM2, and OM3) are known to describe biochemical systems more accurately than standard semiempirical approaches such as AM1. We investigate the benefits of augmenting these methods with an empirical dispersion term (OMx-D) taken from recent density functional work, without modifying the standard OMx parameters. Significant improvements are achieved for non-covalent interactions, with mean unsigned errors of 1.41 kcal/mol (OM2-D) and 1.31 kcal/mol (OM3-D) for the binding energy of the complexes in the JSCH-2005 data base. This supports the use of these augmented methods in quantum mechanical/molecular mechanical (QM/MM) studies of biomolecules, for example during system preparation and equilibration. As an illustrative application, we present QM and QM/MM calculations on the binding between antibody 34E4 and a hapten, where OM3-D performs better than the methods without dispersion terms (AM1, OM3)

Supersonic cruise aircraft research: An annotated bibliography

This bibliography, with abstracts, consists of 69 publications arranged in chronological order. The material may be useful to those interested in supersonic cruise fighter/penetrator/interceptor airplanes. Two pertinent conferences on military supercruise aircraft are considered as single items; one contains 37 papers and the other 29 papers. In addition, several related bibliographies are included which cover supersonic civil aircraft and military aircraft studies at the Langley Research Center. There is also an author index

Civil Procedure and the Ministerial Exception

In Hosanna-Tabor Evangelical Lutheran Church & School v. EEOC, the U.S. Supreme Court recognized a ministerial exception to the ordinary rules of employer liability. The Court also concluded that the exception operates as an affirmative defense rather than a jurisdictional bar. This conclusion raises quite significant questions about how courts should address the exception in the course of litigation. This Article posits that courts should approach these procedural questions in light of the underlying justification for the ministerial exception. The exception reflects a longstanding constitutional limitation on the competence of courts to resolve “strictly and purely ecclesiastical” questions. To conclude that the exception operates as an affirmative defense does not alter this fundamental limitation on the authority of secular courts. As a practical matter, this means that in litigation between religious institutions and their employees, courts may be required to manage discovery to resolve threshold questions about the application of the ministerial exception before permitting broader discovery. Similarly, courts should consider permitting interlocutory appeals of trial court decisions that deny motions for summary judgment based on the exception. And courts not only should conclude that religious institutions do not waive the defense by failing to raise it but also ought to raise it sua sponte when the facts indicate that the exception may apply. These departures from the ordinary treatment of affirmative defenses are necessary to respect the constitutional principles that the Court articulated in Hosanna-Tabor

Government Partnerships With Faith-based Service Providers: The State of the Law

Rapid change and significant uncertainty are the most noteworthy features of the legal environment for participation by faith-based organizations ("FBOs") in government-financed socialservices. Developments in federal constitutional law, statutorily based federal programs, and the administrative environment have altered the legal circumstances in which such opportunities mayappear. In addition, the body of law (federal, state, and local) concerning the employment relation, an emerging focus on state constitutional law, and the existing pattern of contractual relations between government entities and FBOs, contribute to an atmosphere of legal complexity surrounding this field. These patterns of change and uncertainty play a crucial role in the decisions of FBOs on the value and risks involved in participating in such programs, as well as in decisions by government agencies concerning whether and how to undertake such programs.The topics included are 1) the Establishment Clause of the First Amendment to the U.S. constitution, including recent cases involving the application of that Clause to FBOs in service partnerships with government; 2) state constitutional law as a source of impediments to state relationships with FBOs, and federal constitutional challenges to such impediments; 3) the law of employment discrimination – federal, state, and local – as it applies to FBOs in such partnerships; 4) federal programs that explicitly invite participation by FBOs; and 5) state social service contracts with FBOs, and the presence or absence of religionspecific provisions in such contracts

Cycle of Risk: The Intersection of Poverty, Violence, and Trauma

Chicago is currently facing a devastating surge in lethal violence in addition to staggering rates of poverty across Illinois. Policymakers and community leaders are struggling with finding short- and long-term solutions to stem the violence and allow neighborhoods to heal. In the meantime, communities are fearing for their own safety and grieving over lost parents, children, friends, and leaders every day. The stakes forgetting the solutions right could not be higher. Poverty and violence often intersect, feed one another, and share root causes. Neighborhoods with high levels of violence are also characterized by high levels of poverty, lack of adequate public services and educational opportunity, poorer health outcomes, asset and income inequality, and more. The underlying socioeconomic conditions in these neighborhoods perpetuate both violence and poverty. Furthermore, trauma can result from both violence and poverty. Unaddressed trauma worsens quality of life, makes it hard to rise out of poverty by posing barriers to success at school and work, and raises the likelihood of aggressive behavior. In this way, untreated trauma—coupled with easy gun availability and other factors—feeds the cycle of poverty and violence

Minto Songs

Among the cultural objects gathered in the last century from indigenous groups in the Americas is a large amount of recorded song. Among Alaskan Athabascans, song serves as a community-internal activity that supports native language use and cultural revitalization, and also as a marker of village identity in the larger communities. The Minto Athabascan community in Alaska is the last village that has speakers of the Lower Tanana Athabascan language, and it has a very strong song tradition. We propose to organize the Minto song data available to us (Alaska Native Language Center @ UAF; Polar Regions collections at Rasmuson Library, and in the Rooth & Lundstrom collections in Sweden) and to make it usable by community members by creating web-ready multimedia pages that can be added to existing websites and controlled by the Village of Minto. Annotations for songs will be recorded with Minto elders who can identify the composers and occasions for which the songs were composed

Thermoviscoplastic response of Ti-15-3 under various loading conditions

The long term objective is to develop a combined experimental analytic methodology for predicting the thermoviscoplastic behavior of the neat (i.e., unreinforced) titanium matrix. Once a constitutive model which adequately describes the behavior of titanium has been identified, the viscoplastic behavior of unidirectional composites will be predicted through the use of the rule-of-mixtures. A crucial aspect of the study is the selection of a constitutive model to describe the thermoviscoplastic behavior of titanium

Evaluating Consistency of Snow Water Equivalent Retrievals from Passive Microwave Sensors over the North Central U. S.: SSM/I vs. SSMIS and AMSR-E vs. AMSR2

For four decades, satellite-based passive microwave sensors have provided valuable snow water equivalent (SWE) monitoring at a global scale. Before continuous long-term SWE records can be used for scientific or applied purposes, consistency of SWE measurements among different sensors is required. SWE retrievals from two passive sensors currently operating, the Special Sensor Microwave Imager Sounder (SSMIS) and the Advanced Microwave Scanning Radiometer 2 (AMSR2), have not been fully evaluated in comparison to each other and previous instruments. Here, we evaluated consistency between the Special Sensor Microwave/Imager (SSM/I) onboard the F13 Defense Meteorological Satellite Program (DMSP) and SSMIS onboard the F17 DMSP, from November 2002 to April 2011 using the Advanced Microwave Scanning Radiometer for Earth Observing System (AMSR-E) for continuity. Likewise, we evaluated consistency between AMSR-E and AMSR2 SWE retrievals from November 2007 to April 2016, using SSMIS for continuity. The analysis is conducted for 1176 watersheds in the North Central U.S. with consideration of difference among three snow classifications (Warm forest, Prairie, and Maritime). There are notable SWE differences between the SSM/I and SSMIS sensors in the Warm forest class, likely due to the different interpolation methods for brightness temperature (Tb) between the F13 SSM/I and F17 SSMIS sensors. The SWE differences between AMSR2 and AMSR-E are generally smaller than the differences between SSM/I and SSMIS SWE, based on time series comparisons and yearly mean bias. Finally, the spatial bias patterns between AMSR-E and AMSR2 versus SSMIS indicate sufficient spatial consistency to treat the AMSR-E and AMSR2 datasets as one continuous record. Our results provide useful information on systematic differences between recent satellite-based SWE retrievals and suggest subsequent studies to ensure reconciliation between different sensors in long-term SWE records