Generalized Born

Recent progress in the theoretical treatment of electronically nonadiabatic processes is discussed. First we discuss the generalized Born-Oppenheimer approximation, which identifies a subset of strongly coupled states, and the relative advantages and disadvantages of adiabatic and diabatic representations of the coupled surfaces and their interactions are considered. Ab initio diabatic representations that do not require tracking geometric phases or calculating

This article discusses a recent amendment to the Canadian Citizenship Act, which retroactively restores or gives Canadian citizenship to ‘hundreds of thousands of unsuspecting foreigners, most of them Americans’ (P. Dvorak, 2009. Canada issues a wake-up call: you may be a citizen. The Wall Street Journal, 17 April. Available from: http://online.wsj.com/article/SB123993183347727843.html) while also restricting the inheritance of Canadian citizenship to

We develop techniques of analyzing the unitarity of general Born-Infeld gravity actions in D-dimensional spacetimes. The determinantal form of the action allows us to find a compact expression quadratic in the metric fluctuations around constant curvature backgrounds. This is highly nontrivial since for the Born-Infeld actions, in principle, infinitely many terms in the curvature expansion should contribute to the quadratic action in the metric fluctuations around constant curvature backgrounds, which would render the unitarity analysis intractable. Moreover in even dimensions, unitarity of the theory depends only on finite number of terms built from the powers of the curvature tensor. We apply our techniques to some four-dimensional examples.

A new universal continuum solvation model (where “universal” denotes applicable to all solvents), called SM8, is presented. It is an implicit solvation model, also called a continuum solvation model, and it improves on earlier SM x universal solvation models by including ...

The Spaniards stature evolution between 1850 and 1930 as well as the relationships among nutrition, health, and welfare are analyzed. Data from various Spanish regions together with the reconstruction of a stature series with heights from about 130,000 conscripts from the southeast suggest deterioration of biological standards of living in the generations born in Spain between 1840-50 and 1870 –a

PurposeThe Millennial generation (born after 1981) of salespeople is projected to become the apparent heir to replace top‐end Baby Boomers expected to retire at an alarming rate over the next five years. This problem poses a significant challenge in that buyer‐seller relationships will need to form between members of different generations.Design/methodology/approachThrough a grounded theory style approach, the paper explores this intergenerational selling relationship development problem.FindingsIn addition to confirming that Millennial salespeople feel challenged by differences stemming from their age‐group, several strategies were identified for Millennial salespeople to overcome these challenges and effectively build relationships with their (older) customers.Research limitations/implicationsThe study is qualitative and based on a limited convenience sample, but reveals the need to further pursue study in this area.Practical implicationsManagers can help younger salespeople devel...

Noncompetitive inhibitors of sarco/endoplasmic reticulum Ca2+-ATPase (SERCA) orthologue (PfATP6) of P. falciparum have important therapeutic value in the treatment of malaria. Artemisinin and its analogues are one such class of inhibitors which bind to a hydrophobic pocket located in the transmembrane region of PfATP6 near the biomembrane surface and interfere with calcium transport. The 3D structure of PfATP6 was modeled

The properties of the complex between fragment B of Protein A and the Fc domain of IgG were investigated adopting molecular dynamics with the intent of providing useful insight that might be exploited to design mimetic ligands with properties similar to those of Protein A. Simulations were performed both for the complex in solution and supported on an agarose surface, which was modeled as an entangled structure constituted by two agarose double chains. The energetic analysis was performed by means of the molecular mechanics Poisson Boltzmann surface area (MM/PBSA), molecular mechanics generalized Born surface area (MM/GBSA), and the linear interaction energy (LIE) approaches. An alanine scan was performed to determine the relative contribution of Protein A key amino acids to the complex interaction energy. It was found that three amino acids play a dominant role: Gln 129, Phe 132 and Lys 154, though also four other residues, Tyr 133, Leu 136, Glu 143 and Gln 151 contribute significantly to the overall binding energy. A successive molecular dynamics analysis of Protein A re-organization performed when it is not in complex with IgG has however shown that Phe 132 and Tyr 133 interact among themselves establishing a significant pi-pi interaction, which is disrupted upon formation of the complex with IgG and thus reduces consistently their contribution to the protein-antibody bond. The effect that adsorbing fragment B of Protein A on an agarose support has on the stability of the protein-antibody bond was investigated using a minimal molecular model and compared to a similar study performed for a synthetic ligand. It was found that the interaction with the surface does not hinder significantly the capability of Protein A to interact with IgG, while it is crucial for the synthetic ligand. These results indicate that ligand-surface interactions should be considered in the design of new synthetic affinity ligands in order to achieve results comparable to those of Protein A right from the ligand design stage.