Rational modification of the hierarchy of intermolecular interactions in molecular crystal structures by using tunable halogen bonds

A family of 16 isomolecular salts (3-XpyH)(2)[MX'(4)] (3-XpyH=3-halopyridinium; M=Co, Zn; X=(F), Cl, Br, (I); X'=Cl, Br, I) each containing rigid organic cations and tetrahedral halometallate anions has been prepared and characterized by X-ray single crystal and/or powder diffraction. Their crystal structures reflect the competition and cooperation between non-covalent interactions: N-H center dot center dot center dot X'-M hydrogen bonds, C-X center dot center dot center dot X'-M halogen bonds and pi-pi stacking. The latter are essentially unchanged in strength across the series, but both halogen bonds and hydrogen bonds are modified in strength upon changing the halogens involved. Changing the organic halogen (X) from F to I strengthens the C-X center dot center dot center dot X'-M halogen bonds, whereas an analogous change of the inorganic halogen (X') weakens both halogen bonds and N-H center dot center dot center dot X'-M hydrogen bonds. By so tuning the strength of the putative halogen bonds from repulsive to weak to moderately strong attractive interactions, the hierarchy of the interactions has been modified rationally leading to systematic changes in crystal packing. Three classes of crystal structure are obtained. In type A (C-F center dot center dot center dot X'-M) halogen bonds are absent. The structure is directed by N-H center dot center dot center dot X'-M hydrogen bonds and pi-stacking interactions. In type B structures, involving small organic halogens (X) and large inorganic halogens (X'), long (weak) C-X center dot center dot center dot X'-M interactions are observed with type I halogen-halogen interaction geometries (C-X center dot center dot center dot X' approximate to X center dot center dot center dot X'-M approximate to 155 degrees), but hydrogen bonds still dominate. Thus, minor but quite significant perturbations from the type A structure arise. In type C, involving larger organic halogens (X) and smaller inorganic halogens (X'), stronger halogen bonds are formed with a type II halogen-halogen interaction geometry (C-X center dot center dot center dot X' approximate to 180 degrees; X center dot center dot center dot X'-M approximate to 110 degrees) that is electrostatically attractive. The halogen bonds play a major role alongside hydrogen bonds in directing the type C structures, which as a result are quite different from type A and B.

Building collaborative environments for advanced computing

Synchronous collaborative systems allow geographically distributed users to form a virtual work environment enabling cooperation between peers and enriching the human interaction. The technology facilitating this interaction has been studied for several years and various solutions can be found at present. In this paper, we discuss our experiences with one such widely adopted technology, namely the Access Grid [1]. We describe our experiences with using this technology, identify key problem areas and propose our solution to tackle these issues appropriately. Moreover, we propose the integration of Access Grid with an Application Sharing tool, developed by the authors. Our approach allows these integrated tools to utilise the enhanced features provided by our underlying dynamic transport layer.

Collaborative virtual environment for advanced computing

Synchronous collaborative systems allow geographically distributed participants to form a virtual work environment enabling cooperation between peers and enriching the human interaction. The technology facilitating this interaction has been studied for several years and various solutions can be found at present. In this paper, we discuss our experiences with one such widely adopted technology, namely the Access Grid. We describe our experiences with using this technology, identify key problem areas and propose our solution to tackle these issues appropriately. Moreover, we propose the integration of Access Grid with an Application Sharing tool, developed by the authors. Our approach allows these integrated tools to utilise the enhanced features provided by our underlying dynamic transport layer.

Cooperative task support for the control room

The National Grid Company plc. owns and operates the electricity transmission network in England and Wales, the day to day running of the network being carried out by teams of engineers within the national control room. The task of monitoring and operating the transmission network involves the transfer of large amounts of data and a high degree of cooperation between these engineers. The purpose of the research detailed in this paper is to investigate the use of interfacing techniques within the control room scenario, in particular, the development of an agent based architecture for the support of cooperative tasks. The proposed architecture revolves around the use of interface and user supervisor agents. Primarily, these agents are responsible for the flow of information to and from individual users and user groups. The agents are also responsible for tackling the synchronisation and control issues arising during the completion of cooperative tasks. In this paper a novel approach to human computer interaction (HCI) for power systems incorporating an embedded agent infrastructure is presented. The agent architectures used to form the base of the cooperative task support system are discussed, as is the nature of the support system and tasks it is intended to support.

A proposal for a new scenario framework to support research and assessment in different climate research communities

In this paper, we propose a scenario framework that could provide a scenario “thread” through the different climate research communities (climate change – vulnerability, impact, and adaptation (VIA) and mitigation) in order to provide assessment of mitigation and adaptation strategies and other VIA challenges. The scenario framework is organised around a matrix with two main axes: radiative forcing levels and socio-economic conditions. The radiative forcing levels (and the associated climate signal) are described by the new Representative Concentration Pathways. The second axis, socio-economic developments, comprises elements that affect the capacity for mitigation and adaptation, as well as the exposure to climate impacts. The proposed scenarios derived from this framework are limited in number, allow for comparison across various mitigation and adaptation levels, address a range of vulnerability characteristics, provide information across climate forcing and vulnerability states and span a full century time scale. Assessments based on the proposed scenario framework would strengthen cooperation between integrated-assessment modelers, climate modelers and vulnerability, impact and adaptation researchers, and most importantly, facilitate the development of more consistent and comparable research within and across communities.

From saccades to smooth pursuit: real-time gaze control using motion feedback

The authors present an active vision system which performs a surveillance task in everyday dynamic scenes. The system is based around simple, rapid motion processors and a control strategy which uses both position and velocity information. The surveillance task is defined in terms of two separate behavioral subsystems, saccade and smooth pursuit, which are demonstrated individually on the system. It is shown how these and other elementary responses to 2D motion can be built up into behavior sequences, and how judicious close cooperation between vision and control results in smooth transitions between the behaviors. These ideas are demonstrated by an implementation of a saccade to smooth pursuit surveillance system on a high-performance robotic hand/eye platform.

Pharmacovigilance of herbal medicines

Pharmacovigilance is essential for developing reliable information on the safety of herbal medicines as used in Europe and the US. The existing systems were developed for synthetic medicines and require some modification to address the specific differences of medicinal herbs. Traditional medicine from many different cultures is used in Europe and the US which adds to the complexities and difficulties of even basic questions such as herb naming systems and chemical variability. Allied to this also is the perception that a ‘natural’ or herbal product must be safe simply because it is not synthetic which means that the safety element of monitoring for such medicines can be overlooked because of the tag associated with such products. Cooperation between orthodox physicians and traditional practitioners is needed to bring together the full case details. Independent scientific assistance on toxicological investigation, botanical verification can be invaluable for full evaluation of any case report. Systematic pharmacovigilance is essential to build up reliable information on the safety of herbal medicines for the development of appropriate guidelines for safe effective use.

Multi-level planning for semi-autonomous vehicles in traffic scenarios based on separation maximization

The planning of semi-autonomous vehicles in traffic scenarios is a relatively new problem that contributes towards the goal of making road travel by vehicles free of human drivers. An algorithm needs to ensure optimal real time planning of multiple vehicles (moving in either direction along a road), in the presence of a complex obstacle network. Unlike other approaches, here we assume that speed lanes are not present and that different lanes do not need to be maintained for inbound and outbound traffic. Our basic hypothesis is to carry forward the planning task to ensure that a sufficient distance is maintained by each vehicle from all other vehicles, obstacles and road boundaries. We present here a 4-layer planning algorithm that consists of road selection (for selecting the individual roads of traversal to reach the goal), pathway selection (a strategy to avoid and/or overtake obstacles, road diversions and other blockages), pathway distribution (to select the position of a vehicle at every instance of time in a pathway), and trajectory generation (for generating a curve, smooth enough, to allow for the maximum possible speed). Cooperation between vehicles is handled separately at the different levels, the aim being to maximize the separation between vehicles. Simulated results exhibit behaviours of smooth, efficient and safe driving of vehicles in multiple scenarios; along with typical vehicle behaviours including following and overtaking.

Work placements in doctoral research training in the humanities: eight cases from translation studies

Research cooperation between academic and nonacademic institutions tends not to concern the humanities, where mutual financial rewards are mostly not in evidence. The study of eight nonacademic placements of doctoral researchers working on inter- lingual translation nevertheless indicates some degree of success. It is found that the placements lead to ongoing cooperation when the following conditions are met: 1) the nature of the placement is understood and relations of trust are established; 2) mutual benefits are envisaged; and 3) there are prior arrangements for receiving visiting researchers. A placement can be successful even when one of the last two factors is missing. Further, the measure of success for placements in the humanities should concern social and symbolic benefits, in addition to financial profits.

China and Kazakhstan’s oil and gas partnership at the start of the twenty-first century

Over the past decade, cooperation between China and Kazakhstan in the oil and gas sector has developed significantly. For China, security of its energy supply is a key strategic objective. This paper analyzes the evolution of Sino-Kazakh oil and gas relations, assesses their long-term prospects, and explores how Chinese demand for oil and gas could divert Kazakhstan’s hydrocarbon resources from other energy markets. The netback approach has been used to assess the prices that China will need to offer other producers in Kazakhstan. Sino-Kazakh energy and economic cooperation could create a good basis for free economic zones and development of beneficial ties for both countries.

Digitisation, representation, and formalisation - Digital libraries of mathematics

One of the main tasks of the mathematical knowledge management community must surely be to enhance access to mathematics on digital systems. In this paper we present a spectrum of approaches to solving the various problems inherent in this task, arguing that a variety of approaches is both necessary and useful. The main ideas presented are about the differences between digitised mathematics, digitally represented mathematics and formalised mathematics. Each has its part to play in managing mathematical information in a connected world. Digitised material is that which is embodied in a computer file, accessible and displayable locally or globally. Represented material is digital material in which there is some structure (usually syntactic in nature) which maps to the mathematics contained in the digitised information. Formalised material is that in which both the syntax and semantics of the represented material, is automatically accessible. Given the range of mathematical information to which access is desired, and the limited resources available for managing that information, we must ensure that these resources are applied to digitise, form representations of or formalise, existing and new mathematical information in such a way as to extract the most benefit from the least expenditure of resources. We also analyse some of the various social and legal issues which surround the practical tasks.

Analysis of the antigen combining site: Correlations between length and sequence composition of the hypervariable loops and the nature of the antigen

It has long been suggested that the overall shape of the antigen combining site (ACS) of antibodies is correlated with the nature of the antigen. For example, deep pockets are characteristic of antibodies that bind haptens, grooves indicate peptide binders, while antibodies that bind to proteins have relatively flat combining sites. In. 1996, MacCallum, Martin and Thornton used a fractal shape descriptor and showed a strong correlation of the shape of the binding region with the general nature of the antigen. However, the shape of the ACS is determined primarily by the lengths of the six complementarity-determining regions (CDRs). Here, we make a direct correlation between the lengths of the CDRs and the nature of the antigen. In addition, we show significant differences in the residue composition of the CDRs of antibodies that bind to different antigen classes. As well as helping us to understand the process of antigen recognition, autoimmune disease and cross-reactivity these results are of direct application in the design of antibody phage libraries and modification of affinity. (C) 2003 Elsevier Science Ltd. All rights reserved.

Roman public libraries

This thesis aims to investigate the development and functions of public libraries in Rome and the Roman world. After a preface with maps of libraries in Rome, Section I discusses the precursors for public library provision in the private book collections of Republican Rome, and their transfer into the public domain with the first public libraries of Asinius Pollio and Augustus. Section II contains three 'case studies' of public libraries' different roles. The Augustan library programme is used in Ch.II.l to examine the role of imperial public libraries in literary life and the connections between Rome's libraries and those of Alexandria. Chapter II.2 concentrates on the libraries of Trajan's Forum to explore the intersection of imperial public libraries and monumental public architecture. This chapter responds to an important recent article by arguing for the continued identification of the Forum's libraries with twin brick buildings at its northern end, and suggests a series of correspondences between these libraries and its other monumental components. The conclusions of this chapter are important when considering the public libraries of the wider empire, several of which seem to have been inspired by the Trajanic libraries. Chapter II.3 considers imperial public libraries and leisure by looking at the evidence for libraries within bath-house complexes, concluding that their presence there is consistent with the archaeological and epigraphic evidence and fits in well with what we know of the intellectual and cultural life of these structures. Section III examines various aspects of the practical function of Roman public libraries: their contents (books and archives), division into Latin and Greek sections, provisions for shelving and cataloguing, staff, usership, architectural form, decoration, and housing of works of art. The picture that emerges is of carefully designed and functional buildings intended to sustain public, monumental, and practical functions. Section IV uses a variety of texts to examine the way in which libraries were viewed and used. Ch. IV. 1 discusses the evidence for use of libraries by scholars and authors such as Gellius, Galen, Josephus, and Apuleius. Ch. IV.2 examines parallels between library collections and compendious encyclopaedic elements within Roman literature and considers how library collections came to be canon-forming institutions and vehicles for the expression of imperial approval or disapproval towards authors. The channels through which this imperial influence flowed are investigated in Ch. IV.3, which looks at the directors and staff of the public libraries of Rome. The final section (V) of the thesis concerns public libraries outside the city of Rome. Provincial libraries provide a useful case study in 'Romanisation': they reveal a range of influences and are shown to embody local, personal, and metropolitan imperial identities. There follows a brief conclusion, and a bibliography. There are also five appendices of numismatic and epigraphic material discussed in the text. This material has not been adequately or completely gathered elsewhere and is intended to assist the reader; where appropriate it includes illustrations, transcriptions, and translations.

The social evolution of dispersal with public goods cooperation

Selection can favour the evolution of individually costly dispersal if this alleviates competition between relatives. However, conditions that favour altruistic dispersal also mediate selection for other social behaviours, such as public goods cooperation, which in turn is likely to mediate dispersal evolution. Here, we investigate – both experimentally (using bacteria) and theoretically – how social habitat heterogeneity (i.e. the distribution of public goods cooperators and cheats) affects the evolution of dispersal. In addition to recovering the well-known theoretical result that the optimal level of dispersal increases with genetic relatedness of patch mates, we find both mathematically and experimentally that dispersal is always favoured when average patch occupancy is low, but when average patch occupancy is high, the presence of public goods cheats greatly alters selection for dispersal. Specifically, when public goods cheats are localized to the home patch, higher dispersal rates are favoured, but when cheats are present throughout available patches, lower dispersal rates are favoured. These results highlight the importance of other social traits in driving dispersal evolution.