In silico screening of bioactive solutes using molecular integral equation theory

Understanding the solvation behaviour of bioactive molecules is a fundamental step in biomolecular design: from predicting the bioavailability of novel pharmaceuticals, to assessing the environment fate of potential pollutants. The integral equation theory (IET) of molecular liquids is a powerful method for the description of structural and thermodynamical parameters of molecules in solutions. Although IET has been an active topic of academic research for many years, in its common form the theory does not permit accurate calculations of solvation thermodynamics across multiple classes of molecules, which has prevented it from being widely used in many practical applications such
 as
 computational
 drug
 design.

We 
have 
developed 
a
 free 
energy 
functional
 (3D
RISM/UC), 
which
 allows
 hydration
 free
 energies
 to
 be
 calculated
 accurately
 for
 molecules
 ranging
 from
 simple
 alkanes
 to
 pharmaceuticals.
 
 Our
 approach
 is
 easily
 implemented
 using
 existing
 computational
 software,
 which
 makes
 it
 immediately
 suitable
 for
 use
 in
 a
 wide
 range
 of
 industrial
 and
 academic
 applications

U.S. bank exposure to emerging-market countries during recent financial crises

Global financial markets have experienced significant volatility in recent years, including financial crises in Asia in 1997 and in Russia in 1998. Emerging-market countries, in particular, were subject to sharp downward market moves. U.S. banking supervisors monitored these events carefully to determine the potential effect on U.S. banking organizations and paid particular attention to U.S. bank claims on emerging-market counterparties. Monitoring claims on emerging-market counterparties allows supervisors to identify any developing concentrations of risk that might warrant supervisory action and, if necessary, to assess the effect that a potential emerging-market crisis might have on U.S. banks. This article focuses on the claims U.S. banks held on emerging-market counterparties during the two-year period from June 1997 to June 1999 and discusses the different ways that emerging-market claims can be analyzed. In addition, the article provides a short analysis of the claims held by other developed-country banks on emerging-market countries to show the relative size of U.S. bank claims. Finally, the data from the 1997-99 period are discussed in the broader historical context of U.S. banks' country exposure dating back to 1982.Developing countries ; Financial crises - Asia ; Financial crises - Russia

Public and private spending for environmental protection: a cross-country policy analysis

OECD data are used to investigate public and private environmental expenditures and, although they are more complete and consistent than other datasets, they are still poor. This is important in the context of measuring the benefits of environmental protection, when little is really known about its actual costs. Despite these limitations, this study demonstrates that there has been no shift towards an increasing private sector burden relative to the public sector over time. The paper also finds little evidence to show that environmental expenditures negatively impact on economic growth, although there is inconsistency between the "no effects" finding of the competitiveness literature and the "negative effects" finding of most of the productivity literature. Finally, the elasticity of expenditure with respect to income is found to be 1.2, lower than would be expected if the "environmental demand effect" is significant in explaining the downward slope of the environmental Kuznets curve.

Where geology meets pedology: Late Quaternary tephras, loess, and paleosols in the Mamaku Plateau and Lake Rerewhakaaitu areas

On this trip we focus on tephrostratigraphy and soil stratigraphy together with aspects of palaeoenvironmental reconstruction over long and short time-spans. We will examine the relationship between the deposition of tephras and tephric loess and the formation of soils in these deposits as they accumulate, either incrementally (millimetre by millimetre) or as thicker layers, in a process known as upbuilding pedogenesis. Development of age models for the eruption of marker tephras, and of the new climate event stratigraphy for New Zealand within the NZ-INTIMATE project (Integration of ice-core, marine, and terrestrial records for New Zealand since 30,000 years ago), will also be touched upon

Adaptive Sentence Boundary Disambiguation

Labeling of sentence boundaries is a necessary prerequisite for many natural language processing tasks, including part-of-speech tagging and sentence alignment. End-of-sentence punctuation marks are ambiguous; to disambiguate them most systems use brittle, special-purpose regular expression grammars and exception rules. As an alternative, we have developed an efficient, trainable algorithm that uses a lexicon with part-of-speech probabilities and a feed-forward neural network. After training for less than one minute, the method correctly labels over 98.5\% of sentence boundaries in a corpus of over 27,000 sentence-boundary marks. We show the method to be efficient and easily adaptable to different text genres, including single-case texts.Comment: This is a Latex version of the previously submitted ps file (formatted as a uuencoded gz-compressed .tar file created by csh script). The software from the work described in this paper is available by contacting [email protected]

2017 Menino Survey of Mayors Final Report

Report on research findings.The 2017 Menino Survey of Mayors represents the fourth scientifically rigorous and nationally representative survey of American mayors released by the Boston University Initiatives on Cities. The Menino Survey, based on interviews with 115 sitting mayors conducted in 2017, provides insight into mayoral priorities, policy views and relationships with their key partners, including other levels of government. Researchers spoke with mayors about a range of topics including affordable housing, climate change, city-to-city networks, and data-driven decision-making

Bypassing the selection rule in choosing controls for a case-control study

Objectives It has been argued that in case–control studies, controls should be drawn from the base population that gives rise to the cases. In designing a study of occupational injury and risks arising from long-term illness and prescribed medication, we lacked data on subjects' occupation, without which employed cases (typically in manual occupations) would be compared with controls from the general population, including the unemployed and a higher proportion of white-collar professions. Collecting the missing data on occupation would be costly. We estimated the potential for bias if the selection rule were ignored. Methods: We obtained published estimates of the frequencies of several exposures of interest (diabetes, mental health problems, asthma, coronary heart disease) in the general population, and of the relative risks of these diseases in unemployed versus employed individuals and in manual versus non-manual occupations. From these we computed the degree of over- or underestimation of exposure frequencies and exposure ORs if controls were selected from the general population. Results: The potential bias in the OR was estimated as likely to fall between an underestimation of 14% and an overestimation of 36.7% (95th centiles). In fewer than 6% of simulations did the error exceed 30%, and in none did it reach 50%. Conclusions: For the purposes of this study, in which we were interested only in substantial increases in risk, the potential for selection bias was judged acceptable. The rule that controls should come from the same base population as cases can justifiably be broken, at least in some circumstances. <br/