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

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

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

Wind tunnel wall interference (January 1980 - May 1988): A selected, annotated bibliography

This selected bibliography lists 423 entries on the subject of wall interference during testing in wind tunnels. It is the third in a series of bibliographies on the subject. The first, NASA TM-87639, August 1986, is concerned with the reduction of wall interference by the use of adaptive walls. The second, NASA TP-89066, December 1986, is on wall interference in V/STOL and high lift testing. This, the third in the series, covers the wall interference literature published during the period January 1980 through May 1988, generally excluding those topics covered in the first two parts

Perfect bell nozzle parametric and optimization curves

Nozzle contour data for untruncated Bell nozzles with expansion area ratios to 6100 and a specific heat ratio of 1.2 are provided. Curves for optimization of nozzles for maximum thrust coefficient within a given length, surface area, or area ratio are included. The nozzles are two dimensional axisymmetric and calculations were performed using the method of characteristics. Drag due to wall friction was included in the final thrust coefficient

Laminar flow control, 1976 - 1982: A selected annotated bibliography

Laminar Flow Control technology development has undergone tremendous progress in recent years as focused research efforts in materials, aerodynamics, systems, and structures have begun to pay off. A virtual explosion in the number of research papers published on this subject has occurred since interest was first stimulated by the 1976 introduction of NASA's Aircraft Energy Efficiency Laminar Flow Control Program. The purpose of this selected bibliography is to list available, unclassified laminar flow (both controlled and natural) research completed from about 1975 to mid 1982. Some earlier pertinent reports are included but listed separately in the Appendix. Reports listed herein emphasize aerodynamics and systems studies, but some structures work is also summarized. Aerodynamic work is mainly limited to the subsonic and transonic sped regimes. Because wind-tunnel flow qualities, such as free stream disturbance level, play such an important role in boundary-layer transition, much recent research has been done in this area and it is also included