Validation of methane measurement using headspace-GC-MS and quantification by a stable isotope-labeled internal standard generated in situ.

A previous study has shown the possibility to identify methane (CH4 ) using headspace-GC-MS and quantify it with a stable isotope as internal standard. The main drawback of the GC-MS methods discussed in literature for CH4 measurement is the absence of a specific internal standard necessary to perform quantification. However, it becomes essential to develop a safer method to limit the manipulation of gaseous CH4 and to precisely control the injected amount of gas for spiking and calibration by comparison with external calibration. To avoid the manipulation of a stable isotope-labeled gas, we have chosen to generate a labeled gas as an internal standard in a vial on the basis of the formation of CH4 by the reaction of Grignard reagent methylmagnesium chloride with deuterated water. This method allows precise measurement of CH4 concentrations in gaseous sample as well as in a solid or a liquid sample after a thermodesorption step in a headspace vial. A full accuracy profile validation of this method is then presented.

SwissParam: a fast force field generation tool for small organic molecules.

The drug discovery process has been deeply transformed recently by the use of computational ligand-based or structure-based methods, helping the lead compounds identification and optimization, and finally the delivery of new drug candidates more quickly and at lower cost. Structure-based computational methods for drug discovery mainly involve ligand-protein docking and rapid binding free energy estimation, both of which require force field parameterization for many drug candidates. Here, we present a fast force field generation tool, called SwissParam, able to generate, for arbitrary small organic molecule, topologies, and parameters based on the Merck molecular force field, but in a functional form that is compatible with the CHARMM force field. Output files can be used with CHARMM or GROMACS. The topologies and parameters generated by SwissParam are used by the docking software EADock2 and EADock DSS to describe the small molecules to be docked, whereas the protein is described by the CHARMM force field, and allow them to reach success rates ranging from 56 to 78%. We have also developed a rapid binding free energy estimation approach, using SwissParam for ligands and CHARMM22/27 for proteins, which requires only a short minimization to reproduce the experimental binding free energy of 214 ligand-protein complexes involving 62 different proteins, with a standard error of 2.0 kcal mol(-1), and a correlation coefficient of 0.74. Together, these results demonstrate the relevance of using SwissParam topologies and parameters to describe small organic molecules in computer-aided drug design applications, together with a CHARMM22/27 description of the target protein. SwissParam is available free of charge for academic users at www.swissparam.ch.

Expanding molecular modeling and design tools to non-natural sidechains.

Protein-protein interactions encode the wiring diagram of cellular signaling pathways and their deregulations underlie a variety of diseases, such as cancer. Inhibiting protein-protein interactions with peptide derivatives is a promising way to develop new biological and therapeutic tools. Here, we develop a general framework to computationally handle hundreds of non-natural amino acid sidechains and predict the effect of inserting them into peptides or proteins. We first generate all structural files (pdb and mol2), as well as parameters and topologies for standard molecular mechanics software (CHARMM and Gromacs). Accurate predictions of rotamer probabilities are provided using a novel combined knowledge and physics based strategy. Non-natural sidechains are useful to increase peptide ligand binding affinity. Our results obtained on non-natural mutants of a BCL9 peptide targeting beta-catenin show very good correlation between predicted and experimental binding free-energies, indicating that such predictions can be used to design new inhibitors. Data generated in this work, as well as PyMOL and UCSF Chimera plug-ins for user-friendly visualization of non-natural sidechains, are all available at http://www.swisssidechain.ch. Our results enable researchers to rapidly and efficiently work with hundreds of non-natural sidechains.

Emergence of Cooperation on Static and Dynamic Networks

Game theory is a branch of applied mathematics used to analyze situation where two or more agents are interacting. Originally it was developed as a model for conflicts and collaborations between rational and intelligent individuals. Now it finds applications in social sciences, eco- nomics, biology (particularly evolutionary biology and ecology), engineering, political science, international relations, computer science, and philosophy. Networks are an abstract representation of interactions, dependencies or relationships. Net- works are extensively used in all the fields mentioned above and in many more. Many useful informations about a system can be discovered by analyzing the current state of a network representation of such system. In this work we will apply some of the methods of game theory to populations of agents that are interconnected. A population is in fact represented by a network of players where one can only interact with another if there is a connection between them. In the first part of this work we will show that the structure of the underlying network has a strong influence on the strategies that the players will decide to adopt to maximize their utility. We will then introduce a supplementary degree of freedom by allowing the structure of the population to be modified along the simulations. This modification allows the players to modify the structure of their environment to optimize the utility that they can obtain.

Monitoramento Ambiental da Estrada São Domingos – Assomada, Ilha de Santiago, Cabo Verde, com Ênfase na Compartimentação Geomorfológica

Este trabalho tem por objetivo a aferição dos impactos ambientais ocorridos ao longo da estrada São Domingos-Assomada, na ilha de Santiago na República de Cabo Verde, África Ocidental no período de 2003 a 2009, com ênfase sobre os compartimentos geomorfológicos e seus materiais estruturadores, bem como estabelecer medidas de minimização dos referidos impactos. O estudo ainda procurou mostrar que o monitoramento ambiental das obras da rodovia tem uma série de vantagens porque pode identificar tendências nocivas sobre as variáveis ambientais e sociais antes que seja tarde demais para minimizar ou prevenir seus impactos. Ao longo da pesquisa foram destacadas as principais atividades que originaram impactos ambientais causados pelas obras tanto na fase de reabilitação como na fase de exploração da via. Buscou-se ainda mostrar que a crescente intervenção antrópica ao longo da estrada tem repercutido cada vez mais intensamente sobre a dinâmica do relevo e nos processos de erosão do solo associados às práticas inadequadas de uso da terra. Os impactos ambientais ocorridos durante a exploração da via resultaram, sobretudo, na degradação dos compartimentos geomorfológicos, por estes se constituírem no principal suporte das demais organizações espaciais. Metodologicamente este trabalho abrangeu uma pesquisa aplicada de cunho descritivo e exploratório visando melhor identificar as alterações nos sistemas ambientais, decorrentes da implantação da estrada e das atividades antrópicas realizadas no seu entorno. A fim de estimar a repercussão das intervenções junto à população imediatamente afetada foram aplicadas entrevistas voltadas à avaliação da percepção dos riscos ambientais. A coleta de dados geomorfológicos em campo foi realizada mediante a observação in loco das condições ambientais e sua posterior cartografação em gabinete. Os resultados dessas foram cotejados com o levantamento da literatura especializada a fim de permitir o enquadramento coerente do grau dos agravos ambientais analisados. Os resultados do estudo apontaram que a degradação dos compartimentos geomorfológicos e suas formações superficiais não ocorrem unicamente em função da estrada, mas também pelas práticas tradicionais de uso da terra. Ainda foi possível constatar que no caso da estrada São Domingos – Assomada, as obras de recuperação não levam em conta à dinâmica do relevo, ou seja, não consideram os parâmetros morfogenéticos. Dessa forma, tais obras essenciais de infra-estrutura acabam, muitas vezes, durando pouco tempo, desperdiçando recursos financeiros que são escassos nos países em desenvolvimento.

Audit report on the Evansdale Municipal Water Works, Evansdale, Iowa for the year ended June 30, 2008

Audit report on the Evansdale Municipal Water Works, Evansdale, Iowa for the year ended June 30, 2008

Audit report on the Iowa Water Pollution Control Works Financing Program and the Iowa Drinking Water Facilities Financing Program, joint programs of the Iowa Finance Authority and the Iowa Department of Natural Resources for the year ended June 30, 2008

Audit report on the Iowa Water Pollution Control Works Financing Program and the Iowa Drinking Water Facilities Financing Program, joint programs of the Iowa Finance Authority and the Iowa Department of Natural Resources for the year ended June 30, 2008

Synapses on motoneuron dendrites in the brachial section of the frog spinal cord: a computer-aided electron microscopic study of cobalt-filled cells.

Cobalt-labelled motoneuron dendrites of the frog spinal cord at the level of the second spinal nerve were photographed in the electron microscope from long series of ultrathin sections. Three-dimensional computer reconstructions of 120 dendrite segments were analysed. The samples were taken from two locations: proximal to cell body and distal, as defined in a transverse plane of the spinal cord. The dendrites showed highly irregular outlines with many 1-2 microns-long 'thorns' (on average 8.5 thorns per 100 microns 2 of dendritic area). Taken together, the reconstructed dendrite segments from the proximal sites had a total length of about 250 microns; those from the distal locations, 180 microns. On all segments together there were 699 synapses. Nine percent of the synapses were on thorns, and many more close to their base on the dendritic shaft. The synapses were classified in four groups. One third of the synapses were asymmetric with spherical vesicles; one half were symmetric with spherical vesicles; and one tenth were symmetric with flattened vesicles. A fourth, small class of asymmetric synapses had dense-core vesicles. The area of the active zones was large for the asymmetric synapses (median value 0.20 microns 2), and small for the symmetric ones (median value 0.10 microns 2), and the difference was significant. On average, the areas of the active zones of the synapses on thin dendrites were larger than those of synapses on large calibre dendrites. About every 4 microns 2 of dendritic area received one contact. There was a significant difference between the areas of the active zones of the synapses at the two locations. Moreover, the number per unit dendritic length was correlated with dendrite calibre. On average, the active zones covered more than 4% of the dendritic area; this value for thin dendrites was about twice as large as that of large calibre dendrites. We suggest that the larger active zones and the larger synaptic coverage of the thin dendrites compensate for the longer electrotonic distance of these synapses from the soma.

Relatório de Jogos de Marketing - Evolutec-Computer

A Evolutec-Computer é uma empresa especializada em engenharia eletrônica, que recebeu um financiamento de uma firma internacional de acionistas, que decidiu entrar no mercado de produção de microcomputador. Por conseguinte, foi criada uma nova divisão de PC Marketing para prosseguir nesta oportunidade de negócio. A fim de iniciar essa divisão, a Cooporate Headquarters forneceu o capital inicial (dinheiro do investimento). O montante concedido seria usado para abrir escritórios de vendas, design das marcas e realizar atividades de pesquisas R&D para as novas tecnologias. A nossa empresa recebeu 500.000 USD nos primeiros quatro semestres e 5.000.000 USD no quinto semestre, somando um total de 7.000.000 USD. A Evolutec-Computer terá o controlo da divisão de PC para os próximos dois anos (8 semestres/períodos de decisão). Dentro desse prazo, a Coorporate Headquarters espera ver a criação de uma divisão autossuficiente. A equipa criada pela Evolutec terá que ser capaz de gerar proveito das operações e contribuir para o lucro da corporação como um todo. Dentro dos 8 semestres, espera-se obter lucro suficiente para cobrir os investimentos iniciais...The Evolutec-Computer is a company specialized in electronic engineering, which has received funding from an international firm shareholder, who decided to enter the PC production market. Therefore, a new PC Marketing Division was created to pursue this business opportunity. In order to start this division, the Corporate Headquarters provided the initial capital (investment money). The sum would be used to open sales offices, design brands and carry out R & D research activities for new technologies. Our company received $ 500,000 in the first four semesters and $ 5,000,000 in the fifth semester, for a total of $ 7,000,000. The Evolutec-Computer will control the PC division for the next two years (eight semesters/decision periods). Within that period, the Coorporate Headquarters hopes to see the creation of a selfsufficient division. The team set up by Evolutec will have to be able to generate profit from operations and contribute to the profit of the corporation as a whole. Within 8 semesters, is expected to make enough profit to cover the initial investment. The performance of our company will be measured by Headquarter through the Balanced Scorecard, which will be based on financial performance, effectiveness of the marketing plan, market performance, investments in the company's future and wealth creation.

Relatório Final Jogos-Simulação De Marketing – Power Computer

This school in the course of Marketing Business Management and specifically Entrepr This school in the course of Marketing Business Management and specifically Entrepreneurship in the discipline of Simulation - Games Marketing year was accordingly for the creation of a company in the computer business in business online simulator called Marketplace, in order to put into practice all the theoretical knowledge acquired during all previous semesters. This platform we were confronted with decisions in eight quarters corresponding 4 every year , in order to encourage learning in a practical way, a virtual and dynamic environment. Every quarter acareados with well organized tasks taking as a reference point defined strategies such as market research analysis, branding , store management after its creation , development of the policy of the 4Ps , identifying opportunities , monitoring of finances and invest heavily . All quarters were subjected decisions and are then given the results , such as: market performance , financial performance, investments in the future , the "health" of the company 's marketing efficiency then analyzed by our company , teaching and also by competition Balanced Scorecard ie , semi-annual and cumulative . For the start of activities it was awarded the 1st year a total of 2,000,000, corresponding to 500,000 out of 4 first quarter , and 5,000,000 in the fifth quarter in a total of 7,000,000 . The capital invested was used to buy market research, opening sales offices , create brands , contract sales force , advertise products created and perform activity R & D in order to make a profit and become self- sufficient to guarantee the payment of principal invested to headquarters ( Corporate Headquarters ) .

Indústria, mineria i artesania en toponímia rural: el cas del municipi d’Osor (la Selva)

The study presented is interdisciplinary names: the presence of place names related with industrial, artisanal or mining activities in rural areas. The main hypothesis refers to this fact; the uniqueness of industrial, mining or craft in a rural area is an important reason to influence their names, a fact that gives archaeological value, remembering economic activities now disappeared. The methodology used for the study has been usually applied in onomastic studies: compilation of names from field work, oral interviews, archival work, revision of ancient documents and revision of works and studies related to the cartography of Osor. The final conclusion is that, as proposed in the hypothesis, in a rural area as the studied, the low presence of industrial, artisanal or mining activities have generated place names that have helped in keeping the memory of economic activities now disappeared

PENELOPE-2008: A Code System for Monte Carlo Simulation of Electron and Photon Transport

The computer code system PENELOPE (version 2008) performs Monte Carlo simulation of coupledelectron-photon transport in arbitrary materials for a wide energy range, from a few hundred eV toabout 1 GeV. Photon transport is simulated by means of the standard, detailed simulation scheme.Electron and positron histories are generated on the basis of a mixed procedure, which combinesdetailed simulation of hard events with condensed simulation of soft interactions. A geometry packagecalled PENGEOM permits the generation of random electron-photon showers in material systemsconsisting of homogeneous bodies limited by quadric surfaces, i.e., planes, spheres, cylinders, etc. Thisreport is intended not only to serve as a manual of the PENELOPE code system, but also to provide theuser with the necessary information to understand the details of the Monte Carlo algorithm.

Visuo-motor pathways in humans revealed by event-related fMRI.

Whether different brain networks are involved in generating unimanual responses to a simple visual stimulus presented in the ipsilateral versus contralateral hemifield remains a controversial issue. Visuo-motor routing was investigated with event-related functional magnetic resonance imaging (fMRI) using the Poffenberger reaction time task. A 2 hemifield x 2 response hand design generated the "crossed" and "uncrossed" conditions, describing the spatial relation between these factors. Both conditions, with responses executed by the left or right hand, showed a similar spatial pattern of activated areas, including striate and extrastriate areas bilaterally, SMA, and M1 contralateral to the responding hand. These results demonstrated that visual information is processed bilaterally in striate and extrastriate visual areas, even in the "uncrossed" condition. Additional analyses based on sorting data according to subjects' reaction times revealed differential crossed versus uncrossed activity only for the slowest trials, with response strength in infero-temporal cortices significantly correlating with crossed-uncrossed differences (CUD) in reaction times. Collectively, the data favor a parallel, distributed model of brain activation. The presence of interhemispheric interactions and its consequent bilateral activity is not determined by the crossed anatomic projections of the primary visual and motor pathways. Distinct visuo-motor networks need not be engaged to mediate behavioral responses for the crossed visual field/response hand condition. While anatomical connectivity heavily influences the spatial pattern of activated visuo-motor pathways, behavioral and functional parameters appear to also affect the strength and dynamics of responses within these pathways.

Computer Tips and Tricks Newsletter, October, 2005

Performance & Development Solutions (PDS) publishes a variety of newsletters that include some great information about our programs and services. Some of the topics you may find include: Upcoming Seminars Current events or news related to training Recognition of achievements How-to section