Global Systems Science and Policy

The vision of Global Systems Science (GSS) is to provide scientific evidence and means to engage into a reflective dialogue to support policy-making and public action and to enable civil society to collectively engage in societal action in response to global challenges like climate change, urbanisation, or social inclusion. GSS has four elements: policy and its implementation, the science of complex systems, policy informatics, and citizen engagement. It aims to give policy makers and citizens a better understanding of the possible behaviours of complex social systems. Policy informatics helps generate and evaluate policy options with computer-based tools and the abundance of data available today. The results they generate are made accessible to everybody—policymakers, citizens—through intuitive user interfaces, animations, visual analytics, gaming, social media, and so on. Examples of Global Systems include epidemics, finance, cities, the Internet, trade systems and more. GSS addresses the question of policies having desirable outcomes, not necessarily optimal outcomes. The underpinning idea of GSS is not to precisely predict but to establish possible and desirable futures and their likelihood. Solving policy problems is a process, often needing the requirements, constraints, and lines of action to be revisited and modified, until the problem is ‘satisficed’, i.e. an acceptable compromise is found between competing objectives and constraints. Thus policy problems and their solutions coevolve much as in a design process. Policy and societal action is as much about attempts to understand objective facts as it is about the narratives that guide our actions. GSS tries to reconcile these apparently contradictory modes of operations. GSS thus provides policy makers and society guidance on their course of action rather than proposing (illusionary) optimal solutions

Scaling Behavior of Human Locomotor Activity Amplitude: Association with Bipolar Disorder

Scale invariance is a feature of complex biological systems, and abnormality of multi-scale behaviour may serve as an indicator of pathology. The hypothalamic suprachiasmatic nucleus (SCN) is a major node in central neural networks responsible for regulating multi-scale behaviour in measures of human locomotor activity. SCN also is implicated in the pathophysiology of bipolar disorder (BD) or manic-depressive illness, a severe, episodic disorder of mood, cognition and behaviour. Here, we investigated scaling behaviour in actigraphically recorded human motility data for potential indicators of BD, particularly its manic phase. A proposed index of scaling behaviour (Vulnerability Index [VI]) derived from such data distinguished between: [i] healthy subjects at high versus low risk of mood disorders; [ii] currently clinically stable BD patients versus matched controls; and [iii] among clinical states in BD patients

The Alpine Cushion Plant Silene acaulis as Foundation Species: A Bug’s-Eye View to Facilitation and Microclimate

Alpine ecosystems are important globally with high levels of endemic and rare species. Given that they will be highly impacted by climate change, understanding biotic factors that maintain diversity is critical. Silene acaulis is a common alpine nurse plant shown to positively influence the diversity and abundance of organisms–predominantly other plant species. The hypothesis that cushion or nurse plants in general are important to multiple trophic levels has been proposed but rarely tested. Alpine arthropod diversity is also largely understudied worldwide, and the plant-arthropod interactions reported are mostly negative, that is,. herbivory. Plant and arthropod diversity and abundance were sampled on S. acaulis and at paired adjacent microsites with other non-cushion forming vegetation present on Whistler Mountain, B.C., Canada to examine the relative trophic effects of cushion plants. Plant species richness and abundance but not Simpson’s diversity index was higher on cushion microsites relative to other vegetation. Arthropod richness, abundance, and diversity were all higher on cushion microsites relative to other vegetated sites. On a microclimatic scale, S. acaulis ameliorated stressful conditions for plants and invertebrates living inside it, but the highest levels of arthropod diversity were observed on cushions with tall plant growth. Hence, alpine cushion plants can be foundation species not only for other plant species but other trophic levels, and these impacts are expressed through both direct and indirect effects associated with altered environmental conditions and localized productivity. Whilst this case study tests a limited subset of the membership of alpine animal communities, it clearly demonstrates that cushion-forming plant species are an important consideration in understanding resilience to global changes for many organisms in addition to other plants

AN INVESTIGATION OF THE GEOMETRY AND POLARIZATION OF THE 1B3n,nΠ∗^{1}B_{3n}, n\Pi^{*}, EXCITED STATE OF PYRAZINE

Author Institution:The lowest excited electronic state of pyrazine (para $C_{4}H_{4}N_{2}$) has been studied both theoretically and spectroscopically in recent years. It’s assignment as an $n\Pi^{*}$ state of $^{1}B_{3u}$ appears to be well established. In the present investigation we are exploring features of transitions involving this state, and the appropriate theoretical description of it. Hartree-Fock and CI calculations have been performed on the $^{1}B_{3u}$ state. These calculation show that the best single configuration description has the excitation strongly localized on a single nitrogen atom at one end of the molecule. Additional studies are being carried out with appropriate multiconfiguration $^{1}B_{3u}$ wave functions to determine whether geometrical distortion from a $D_{2h}$ geometry to a lower $C_{2y}$ symmetry occurs. We will present spectroscopic evidence of our own and of other workers which is consistent with a distortion of the $^{1}B_{3u}$ state to lower symmetry

Molecular orbital studies of enzyme activity: I: Charge relay system and tetrahedral intermediate in acylation of serine proteinases.

The charge relay ststem and its role in the acylation of serine proteinases is studied using the partial retention of diatomic differential overlap (PRDDO) technique to perform approximate ab initio molecular orbital calculations on a model of the enzyme-substrate complex. The aspartate in the charge relay system is seen to act as the ultimate proton acceptor during the charging of the serine nucleophile. A projection of the potential energy surface is obtained in a subspace corresponding to this charge transfer and to the coupled motions of active site residues and the substrate. These results together with extended basis set results for cruder models suggest that a concerted transfer of protons from Ser-195 to His-57 and from His-57 to Asp-102 occurs with an energy barrier of 20-25 kcal/mole (84-105 kJ/mole). The subsequent nucleophilic attack on the scissile peptide linkage by the charged serine is then seen to proceed energetically downhill to the tetrahedral intermediate. The formation of the tetrahedral intermediate from the Michaelis complex is calculated to be nearly thermoneutral

ELECTONIC STRUCTURE OF STRAINED HETEROCYCLIC SYSTEMS. QUINOLINE DERIVATIVES

Author Institution:Electronic structure calculations are reported for quinoline, 2,3-dimiethylquinoline, cyclobuta-B-quinoline, cyclopenta-B-quinoline and cyclobuta-G-quinoline, The fused rings perturb the calculated ionization potentials of the quinoline moiety. Analysis of the electronic wave function in terms of localized molecular orbitals elucidates the nature of these perturbations. Particular attention is paid to the influence of the fused ring on rehybridization of the nitrogen lone pair. The calculated ionization potentials will be correlated with experimentally measured ionization potentials (form PES spectra) and with measured basicities

Charge Relay System and Tetrahedral Intermediates in Acylation of Serine Proteinases

The charge relay system and its role in the acylation of serine proteinases is studied using the partial retention of diatomic differential overlap (PRDDO) technique to perform approximate ab initio molecular orbital calculations on a model of the enzyme-substrate complex. The aspartate in the charge relay system is seen to act as the ultimate proton acceptor during the charging of the serine nucleophile. A projection of the potential energy surface is obtained in a subspace corresponding to this charge transfer and to the coupled motions of active site residues and the substrate. These results together with extended basis set results for cruder models suggest that a concerted transfer of protons from Ser-195 to His-57 and from His-57 to Asp-102 occurs with an energy barrier of 20-25 kcal/mole (84-105 kJ/mole). The subsequent nucleophilic attack on the scissile peptide linkage by the charged serine is then seen to proceed energetically downhill to the tetrahedral intermediate. The formation of the tetrahedral intermediate from the Michaelis complex is calculated to be nearly thermoneutral