Archive for July 16th, 2012

Atomic multipoles: electrostatic potential fit, local reference axis systems, and conformational dependence






Currently, all standard force fields for biomolecular simulations use point charges to model intermolecular electrostatic interactions. This is a fast and simple approach but has deficiencies when the electrostatic potential (ESP) is compared to that from ab initio methods. Here, we show how atomic multipoles can be rigorously implemented into common biomolecular force fields. For this, a comprehensive set of local reference axis systems is introduced, which represents a universal solution for treating atom-centered multipoles for all small organic molecules and proteins. Furthermore, we introduce a new method for fitting atomic multipole moments to the quantum mechanically derived ESP. This methods yields a 50-90% error reduction compared to both point charges fit to the ESP and multipoles directly calculated from the ab initio electron density. It is shown that it is necessary to directly fit the multipole moments of conformational ensembles to the ESP. Ignoring the conformational dependence or averaging over parameters from different conformations dramatically deteriorates the results obtained with atomic multipole moments, rendering multipoles worse than partial charges. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]


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At war with the future

The article discusses the Luddite radical social movement of skilled textile workers in England during the early 19th century, with a particular focus on Yorkshire, England. An overview of the Luddites’ destruction of textile machinery as an effort to protect their social status is provided. An overview of the Luddites’ attack on Rawfold’s Mill in West Riding, England, their assassination of the owner of Ottiwells Mill William Horsfall and the trials that followed each crime, is also provided. The article discusses the holding of Luddite meetings in public houses.

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Analysis of barriers and success factors affecting the adoption of sustainable management of municipal solid waste in nigeria

Abstract: The poor state of solid waste management in cities of developing countries is fast assuming the scale of a major social/environmental challenge. The main drivers of the waste problem in Nigeria, for instance, are poverty, high population and urbanization growth rates, compounded by a weak and underfunded infrastructure. The gravity of this problem is perhaps best reflected in the level of attention given to it in the United Nations Millennium Declaration in September, 2000. Three of the eight Millennium Development Goals (MDGs) in the Declaration have waste or resource efficiency implications. In response to the waste challenge many developed countries have embarked upon ambitious environmental reforms, recording remarkable advances in best practises and sustainable management of their Municipal Solid Waste (MSW). The same cannot be said for most countries in Sub-Sahara Africa, however, as a result of several barriers militating against sustainable MSW management. Adopting a questionnaire interview methodology, this study surveyed 1557 respondents’ drawn from households, business and waste policy-makers in Abuja, Nigeria. Data analysis was carried out using the Statistical Programme for Social Sciences, (SPSS). Multivariate statistical analysis was used to carry out a between subjects multiple comparison of respondents views on the barriers as well as success factors affecting MSW management in the case study area. Findings point towards the need for a sustained public education programme on waste prevention and reuse as the panacea to waste problems in Nigeria. Based on the findings, a case is made for the adaptation of globally successful waste management best practises and strategies to suit local conditions. [Copyright &y& Elsevier]

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An early first-century earthquake in the dead sea

This article examines a report in the 27th chapter of the Gospel of Matthew in the New Testament that an earthquake was felt in Jerusalem on the day of the crucifixion of Jesus of Nazareth. We have tabulated a varved chronology from a core from Ein Gedi on the western shore of the Dead Sea between deformed sediments due to a widespread earthquake in 31 BC and deformed sediments due to an early first-century earthquake. The early first-century seismic event has been tentatively assigned a date of 31 AD with an accuracy of ±5 years. Plausible candidates include the earthquake reported in the Gospel of Matthew, an earthquake that occurred sometime before or after the crucifixion and was in effect ‘borrowed’ by the author of the Gospel of Matthew, and a local earthquake between 26 and 36 AD that was sufficiently energetic to deform the sediments at Ein Gedi but not energetic enough to produce a still extant and extra-biblical historical record. If the last possibility is true, this would mean that the report of an earthquake in the Gospel of Matthew is a type of allegory. [ABSTRACT FROM AUTHOR]

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An analysis of the allocation of yakima river water in terms of sustainability and economic efficiency

Abstract: Decades of agricultural growth has led to the over appropriation of Yakima water and the ecological integrity of the Basin has been compromised. We evaluate the impact of current water allocation on the natural flow regime of the Yakima River using the Indicators of Hydrologic Alteration/Range of Variability Analysis and by quantifying indicators of ecosurplus and ecodeficit. We analyze the sustainability of the current water allocation scheme based on a range of sustainability criteria, from weak to strong to environmentally sustainable. Economic efficiency is assessed by describing the current allocation framework and suggesting ways to make it more efficient. Our IHA/RVA analysis suggests that the allocation of water in the Yakima River has resulted in a highly altered flow regime. Ecodeficit is far in excess of ecosurplus. We conclude that this allocation scheme is weakly sustainable, if sustainable at all, in its current framework. The allocation of water is also not economically efficient and we suggest that a reallocation of water rights may be necessary in order to achieve this objective. The creation of water markets to stimulate voluntary water rights transactions is the best way to approach economic efficiency. The first step would be to extend beneficial use requirements to include instream flows, which would essentially allow individuals to convert offstream rights into instream rights. The Washington trust water rights program was implemented as a means of creating a water market, which has contributed to the protection of instream flows, however more needs to be done to create an ideal water rights market so that rights migrate to higher valued uses, many of which are met instream. However, water markets will likely not solve the Yakima”s water allocation problems alone; some degree of regulation may still be necessary. [Copyright &y& Elsevier]

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American small businesses: confidence in our future

The article presents the speech “We Should Be Liberating, Not Restraining, Entrepreneurs,” delivered by The Hartford’s chief executive officer Liam E. McGee at Town Hall Los Angeles in Los Angeles, California on November 9, 2011 in which McGee talked about the outlook for U.S. small business enterprises, entrepreneurship, and tax incentives and credits for investing in small companies.

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Albania’s challenge for access and competitiveness in eu market: when good will requires more than legal regulation. an inside of albania’s efforts to increase the presence of its domestic product in eu markets

Albania has experienced a difficult transition period, characterized by efforts to establish an economic system oriented towards the free market. Despite the difficulties encountered during the transition process, Albania has made progress in the macroeconomic stability and structural reforms. Nowadays, the economy of our country has become an integral part of initiatives for liberalizing and facilitating trade with countries of the European Union. Active participation in these initiatives increases the possibilities of our economy to be specialized and simultaneously requires commitment towards increasing competitiveness. For each country, foreign trade indicators reflect the level of economic development and mutual profit, which is why the analysis and evaluation of commercial indicators have a special importance. Albania now faces a new challenge of increasing the competitiveness in the international market and the aim of entering the European Union. As it is widely known, foreign trade is a very important factor that affects the growth of a country and reflects the increase of competitive ability. Foreign trade developments constitute an important component of overall economic developments in general and the external sector in particular. Foreign trade is of particular importance for the economies of small dimensions, such as that of our country. The performance in export of Albanian goods plays an important role in the perspective and sustainable development of the country’s economy, as well as in the trade balance in order to be able to face the European competition. The export growth rate in several years is an important indicator on the progress of which, one can judge the stability and sustainability of the economy in general and its ability to compete in the EU market, but it also reflects in a very direct and close way the conjuncture of European common market. [ABSTRACT FROM AUTHOR]

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Airport 2052

In its early days, air travel was glamorous. Decades of progress since then have made it safer and cheaper -- but also grimmer and far more frustrating. These days the flight experience generally means hunching in a narrow seat, nibbling on a bag of pretzels, and straining to glimpse the sky through a tiny porthole. ... Read More

 

Advanced methods for shop performance tests of process centrifugal compressors

Centrifugal compressor purchasers and end-users realise the value and payback of accurate and proper shop performance test and shop mechanical run test. Shop test is a necessary step for centrifugal compressor future reliability and trouble free operation. Procedures and methods to correctly implement shop performance test and shop mechanical run test of process centrifugal performance are discussed. ASME-PTC-10 type 1 performance test should be done wherever possible. Otherwise arrangement and details of ASME-PTC-10 type 2 performance test, as close to specified operating condition as possible, should be fixed before machine order. [ABSTRACT FROM AUTHOR]

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Accidents happen, futures are made

The article presents the speech “Responses to Fukushima and Three Mile Island,” delivered by energy affairs communications professional Gordon Tomb at the International Atomic Energy Agency’s National Seminar on Stakeholder Involvement in Tokyo, Japan on March 7, 2012 in which Tomb discussed nuclear accidents at the Three Mile Island facility in Pennsylvania and the Fukushima facility in Japan, the public perception of nuclear safety, and nuclear reactor construction in the U.S.

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