A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of Cl O2 and C4 H4 O (furan) using up to quadruple excitations in treating anharmonicity are reported and analyzed. A developer version of the MIDASCPP code was employed to obtain the required anharmonic vibrational integrals and transition frequencies

Functional dynamics of PDZ binding domains: a normal-mode analysis.

Postsynaptic density-95/disks large/zonula occludens-1 (PDZ) domains are relatively small (80-120 residues) protein binding modules central in the organization of receptor clusters and in the association of cellular proteins. Their main function is to bind C-terminals of selected proteins that are recognized through specific amino acids in their carboxyl end. Binding is associated with a deformation of the PDZ native structure and is responsible for dynamical changes in regions not in direct contact with the target. We investigate how this deformation is related to the harmonic dynamics of the PDZ structure and show that one low-frequency collective normal mode, characterized by the concerted movements of different secondary structures, is involved in the binding process. Our results suggest that even minimal structural changes are responsible for communication between distant regions of the protein, in agreement with recent NMR experiments. Thus, PDZ domains are a very clear example of how collective normal modes are able to characterize the relation between function and dynamics of proteins, and to provide indications on the precursors of binding/unbinding events.

B. A mode d'introducció

Conté: Despues del gran ciclo mesiánico

The politics of contaminated sites management : institutional regime change and actor's mode of participation in the environmental management of the Bonfol Chemical Waste Landfill in Switzerland

By the end of the 1970s, contaminated sites had emerged as one of the most complex and urgent environmental issues affecting industrialized countries. The authors show that small and prosperous Switzerland is no exception to the pervasive problem of sites contamination, the legacy of past practices in waste management having left some 38,000 contaminated sites throughout the country. This book outlines the problem, offering evidence that open and polycentric environmental decision-making that includes civil society actors is valuable. They propose an understanding of environmental management of contaminated sites as a political process in which institutions frame interactions between strategic actors pursuing sometimes conflicting interests. In the opening chapter, the authors describe the influences of politics and the power relationships between actors involved in decision-making in contaminated sites management, which they term a "wicked problem." Chapter Two offers a theoretical framework for understanding institutions and the environmental management of contaminated sites. The next five chapters present a detailed case study on environmental management and contaminated sites in Switzerland, focused on the Bonfol Chemical Landfill. The study and analysis covers the establishment of the landfill under the first generation of environmental regulations, its closure and early remediation efforts, and the gambling on the remediation objectives, methods and funding in the first decade of the 21st Century. The concluding chapter discusses the question of whether the strength of environmental regulations, and the type of interactions between public, private, and civil society actors can explain the environmental choices in contaminated sites management. Drawing lessons from research, the authors debate the value of institutional flexibility for dealing with environmental issues such as contaminated sites.

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.

L’insertion commerciale internationale du Cap-Vert : obstacles, stratégies et mode d’insertion

Le Cap-Vert se présente comme une Petite Economie Insulaire, très ouverte à l’extérieur. En effet, parmi les principales spécificités géographiques, économiques et commerciales on pourrait mettre en exergue d’une part l’insularité et l’éloignement ainsi que la petitesse de la population et d’autre part la primauté du secteur des services, le déficit de la balance commerciale ainsi que l’importance des transferts des émigrants, les investissements étrangers, l’aide internationale. L’insertion commerciale internationale de cette PEI est contrainte par de nombreux obstacles. Il s’agit, notamment, de l’impossibilité de réaliser des économies d’échelle, les surcoûts des transports dus à l’insularité et l’éloignement, de la faible diversification de l’offre exportable ainsi que certains obstacles commerciaux internationaux dont les mesures SPS, les OTC et les règles d’origine. Cherchant à remédier à ces obstacles et à améliorer les conditions de son insertion commerciale internationale, le Cap-Vert a fait recours à un ensemble de stratégies. Ainsi, cette insertion est fondée sur des partenariats stratégiques et l’exportation des services.

Econometrics and decision making: Effects of presentation mode

Much of empirical economics involves regression analysis. However, does thepresentation of results affect economists ability to make inferences for decision makingpurposes? In a survey, 257 academic economists were asked to make probabilisticinferences on the basis of the outputs of a regression analysis presented in a standardformat. Questions concerned the distribution of the dependent variable conditional onknown values of the independent variable. However, many respondents underestimateduncertainty by failing to take into account the standard deviation of the estimatedresiduals. The addition of graphs did not substantially improve inferences. On the otherhand, when only graphs were provided (i.e., with no statistics), respondents weresubstantially more accurate. We discuss implications for improving practice in reportingresults of regression analyses.