U.S. National Science Foundation

Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build structures, energy minimize them by first‐ or second‐derivative techniques, perform a normal mode or molecular dynamics simulation, and analyze the structural, equilibrium, and dynamic properties determined in these calculations. The operations that CHARMM can perform are described, and some implementation details are given. A set of parameters for the empirical energy function and a sample run are included.

ABSTRACT Using a sample of 49 countries, we show that countries with poorer investor protections, measured by both the character of legal rules and the quality of law enforcement, have smaller and narrower capital markets. These findings apply to both equity and debt markets. In particular, French civil law countries have both the weakest investor protections and the least developed capital markets, especially as compared to common law countries.

ABSTRACT We investigate the determinants of capital structure choice by analyzing the financing decisions of public firms in the major industrialized countries. At an aggregate level, firm leverage is fairly similar across the G‐7 countries. We find that factors identified by previous studies as correlated in the cross‐section with firm leverage in the United States, are similarly correlated in other countries as well. However, a deeper examination of the U.S. and foreign evidence suggests that the theoretical underpinnings of the observed correlations are still largely unresolved.

The NRAO VLA Sky Survey (NVSS) covers the sky north of J2000.0 δ = -40° (82% of the celestial sphere) at 1.4 GHz. The principal data products are (1) a set of 2326 4° × 4° continuum "cubes" with three planes containing Stokes I, Q, and U images plus (2) a catalog of almost 2 × 106 discrete sources stronger than S ≈ 2.5 mJy. The images all have θ = 45'' FWHM resolution and nearly uniform sensitivity. Their rms brightness fluctuations are σ ≈ 0.45 mJy beam-1 ≈ 0.14 K (Stokes I) and σ ≈ 0.29 mJy beam-1 ≈ 0.09 K (Stokes Q and U). The rms uncertainties in right ascension and declination vary from ≲1'' for the N ≈ 4 × 105 sources stronger than 15 mJy to 7'' at the survey limit. The NVSS was made as a service to the astronomical community. All data products, user software, and updates are being released via the World Wide Web as soon as they are produced and verified.

Scoring rules assess the quality of probabilistic forecasts, by assigning a numerical score based on the predictive distribution and on the event or value that materializes. A scoring rule is proper if the forecaster maximizes the expected score for an observation drawn from the distributionF if he or she issues the probabilistic forecast F, rather than G ≠ F. It is strictly proper if the maximum is unique. In prediction problems, proper scoring rules encourage the forecaster to make careful assessments and to be honest. In estimation problems, strictly proper scoring rules provide attractive loss and utility functions that can be tailored to the problem at hand. This article reviews and develops the theory of proper scoring rules on general probability spaces, and proposes and discusses examples thereof. Proper scoring rules derive from convex functions and relate to information measures, entropy functions, and Bregman divergences. In the case of categorical variables, we prove a rigorous version of the Savage representation. Examples of scoring rules for probabilistic forecasts in the form of predictive densities include the logarithmic, spherical, pseudospherical, and quadratic scores. The continuous ranked probability score applies to probabilistic forecasts that take the form of predictive cumulative distribution functions. It generalizes the absolute error and forms a special case of a new and very general type of score, the energy score. Like many other scoring rules, the energy score admits a kernel representation in terms of negative definite functions, with links to inequalities of Hoeffding type, in both univariate and multivariate settings. Proper scoring rules for quantile and interval forecasts are also discussed. We relate proper scoring rules to Bayes factors and to cross-validation, and propose a novel form of cross-validation known as random-fold cross-validation. A case study on probabilistic weather forecasts in the North American Pacific Northwest illustrates the importance of propriety. We note optimum score approaches to point and quantile estimation, and propose the intuitively appealing interval score as a utility function in interval estimation that addresses width as well as coverage.

Measurements of H-alpha, HI, and CO distributions in 61 normal spiral galaxies are combined with published far-infrared and CO observations of 36 infrared-selected starburst galaxies, in order to study the form of the global star formation law, over the full range of gas densities and star formation rates (SFRs) observed in galaxies. The disk-averaged SFRs and gas densities for the combined sample are well represented by a Schmidt law with index N = 1.4+-0.15. The Schmidt law provides a surprisingly tight parametrization of the global star formation law, extending over several orders of magnitude in SFR and gas density. An alternative formulation of the star formation law, in which the SFR is presumed to scale with the ratio of the gas density to the average orbital timescale, also fits the data very well. Both descriptions provide potentially useful "recipes" for modelling the SFR in numerical simulations of galaxy formation and evolution.

Basic backpropagation, which is a simple method now being widely used in areas like pattern recognition and fault diagnosis, is reviewed. The basic equations for backpropagation through time, and applications to areas like pattern recognition involving dynamic systems, systems identification, and control are discussed. Further extensions of this method, to deal with systems other than neural networks, systems involving simultaneous equations, or true recurrent networks, and other practical issues arising with the method are described. Pseudocode is provided to clarify the algorithms. The chain rule for ordered derivatives-the theorem which underlies backpropagation-is briefly discussed. The focus is on designing a simpler version of backpropagation which can be translated into computer code and applied directly by neutral network users.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>

We conducted an analysis of global forest cover to reveal that 70% of remaining forest is within 1 km of the forest's edge, subject to the degrading effects of fragmentation. A synthesis of fragmentation experiments spanning multiple biomes and scales, five continents, and 35 years demonstrates that habitat fragmentation reduces biodiversity by 13 to 75% and impairs key ecosystem functions by decreasing biomass and altering nutrient cycles. Effects are greatest in the smallest and most isolated fragments, and they magnify with the passage of time. These findings indicate an urgent need for conservation and restoration measures to improve landscape connectivity, which will reduce extinction rates and help maintain ecosystem services.

A review and meta-analysis was performed of seventy-five articles concerned with innovation characteristics and their relationship to innovation adoption and implementation. One part of the analysis consisted of constructing a methodological profile of the existing studies, and contrasting this with a hypothetical optimal approach. A second part of the study employed meta-analytic statistical techniques to assess the generality and consistency of existing empirical findings. Three innovation characteristics (compatibility, relative advantage, and complexity) had the most consistent significant relationship to innovation adoption. Suggestions for future research in the area were made.

The Lasso estimate for linear regression parameters can be interpreted as a Bayesian posterior mode estimate when the regression parameters have independent Laplace (i.e., double-exponential) priors. Gibbs sampling from this posterior is possible using an expanded hierarchy with conjugate normal priors for the regression parameters and independent exponential priors on their variances. A connection with the inverse-Gaussian distribution provides tractable full conditional distributions. The Bayesian Lasso provides interval estimates (Bayesian credible intervals) that can guide variable selection. Moreover, the structure of the hierarchical model provides both Bayesian and likelihood methods for selecting the Lasso parameter. Slight modifications lead to Bayesian versions of other Lasso-related estimation methods, including bridge regression and a robust variant.

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The field of information systems is premised on the centrality of information technology in everyday socio-economic life. Yet, drawing on a review of the full set of articles published in Information Systems Research (ISR) over the past ten years, we argue that the field has not deeply engaged its core subject matter—the information technology (IT) artifact. Instead, we find that IS researchers tend to give central theoretical significance to the context (within which some usually unspecified technology is seen to operate), the discrete processing capabilities of the artifact (as separable from its context or use), or the dependent variable (that which is posited to be affected or changed as technology is developed, implemented, and used). The IT artifact itself tends to disappear from view, be taken for granted, or is presumed to be unproblematic once it is built and installed. After discussing the implications of our findings, we propose a research direction for the IS field that begins to take technology as seriously as its effects, context, and capabilities. In particular, we propose that IS researchers begin to theorize specifically about IT artifacts, and then incorporate these theories explicitly into their studies. We believe that such a research direction is critical if IS research is to make a significant contribution to the understanding of a world increasingly suffused with ubiquitous, interdependent, and emergent information technologies.

Abstract Many surveys of the U.S. household population are experiencing higher refusal rates. Nonresponse can, but need not, induce nonresponse bias in survey estimates. Recent empirical findings illustrate cases when the linkage between nonresponse rates and nonresponse biases is absent. Despite this, professional standards continue to urge high response rates. Statistical expressions of nonre-sponse bias can be translated into causal models to guide hypotheses about when nonresponse causes bias. Alternative designs to measure nonresponse bias exist, providing different but incomplete information about the nature of the bias. A synthesis of research studies estimating nonresponse bias shows the bias often present. A logical question at this moment in history is what advantage probability sample surveys have if they suffer from high nonresponse rates. Since postsurvey adjustment for nonresponse requires auxiliary variables, the answer depends on the nature of the design and the quality of the auxiliary variables.

Mammalian circadian rhythms are regulated by the suprachiasmatic nucleus (SCN), and current dogma holds that the SCN is required for the expression of circadian rhythms in peripheral tissues. Using a PERIOD2::LUCIFERASE fusion protein as a real-time reporter of circadian dynamics in mice, we report that, contrary to previous work, peripheral tissues are capable of self-sustained circadian oscillations for >20 cycles in isolation. In addition, peripheral organs expressed tissue-specific differences in circadian period and phase. Surprisingly, lesions of the SCN in mPer2(Luciferase) knockin mice did not abolish circadian rhythms in peripheral tissues, but instead caused phase desynchrony among the tissues of individual animals and from animal to animal. These results demonstrate that peripheral tissues express self-sustained, rather than damped, circadian oscillations and suggest the existence of organ-specific synchronizers of circadian rhythms at the cell and tissue level.

Using a sample of 49 countries, we show that countries with poorer investor protections, measured by both the character of legal rules and the quality of law enforcement, have smaller and narrower capital markets. These findings apply to both equity and debt markets. In particular, French civil law countries have both the weakest investor protections and the least developed capital markets, especially as compared to common law countries.

The meeting was financially supported by the Foundation for the Detection of Hereditary Tumours, the National Cancer Society, and EUROFAP.

The GPS‐derived velocity field (1988–2005) for the zone of interaction of the Arabian, African (Nubian, Somalian), and Eurasian plates indicates counterclockwise rotation of a broad area of the Earth's surface including the Arabian plate, adjacent parts of the Zagros and central Iran, Turkey, and the Aegean/Peloponnesus relative to Eurasia at rates in the range of 20–30 mm/yr. This relatively rapid motion occurs within the framework of the slow‐moving (∼5 mm/yr relative motions) Eurasian, Nubian, and Somalian plates. The circulatory pattern of motion increases in rate toward the Hellenic trench system. We develop an elastic block model to constrain present‐day plate motions (relative Euler vectors), regional deformation within the interplate zone, and slip rates for major faults. Substantial areas of continental lithosphere within the region of plate interaction show coherent motion with internal deformations below ∼1–2 mm/yr, including central and eastern Anatolia (Turkey), the southwestern Aegean/Peloponnesus, the Lesser Caucasus, and Central Iran. Geodetic slip rates for major block‐bounding structures are mostly comparable to geologic rates estimated for the most recent geological period (∼3–5 Myr). We find that the convergence of Arabia with Eurasia is accommodated in large part by lateral transport within the interior part of the collision zone and lithospheric shortening along the Caucasus and Zagros mountain belts around the periphery of the collision zone. In addition, we find that the principal boundary between the westerly moving Anatolian plate and Arabia (East Anatolian fault) is presently characterized by pure left‐lateral strike slip with no fault‐normal convergence. This implies that “extrusion” is not presently inducing westward motion of Anatolia. On the basis of the observed kinematics, we hypothesize that deformation in the Africa‐Arabia‐Eurasia collision zone is driven in large part by rollback of the subducting African lithosphere beneath the Hellenic and Cyprus trenches aided by slab pull on the southeastern side of the subducting Arabian plate along the Makran subduction zone. We further suggest that the separation of Arabia from Africa is a response to plate motions induced by active subduction.

Marine plankton support global biological and geochemical processes. Surveys of their biodiversity have hitherto been geographically restricted and have not accounted for the full range of plankton size. We assessed eukaryotic diversity from 334 size-fractionated photic-zone plankton communities collected across tropical and temperate oceans during the circumglobal Tara Oceans expedition. We analyzed 18S ribosomal DNA sequences across the intermediate plankton-size spectrum from the smallest unicellular eukaryotes (protists, >0.8 micrometers) to small animals of a few millimeters. Eukaryotic ribosomal diversity saturated at ~150,000 operational taxonomic units, about one-third of which could not be assigned to known eukaryotic groups. Diversity emerged at all taxonomic levels, both within the groups comprising the ~11,200 cataloged morphospecies of eukaryotic plankton and among twice as many other deep-branching lineages of unappreciated importance in plankton ecology studies. Most eukaryotic plankton biodiversity belonged to heterotrophic protistan groups, particularly those known to be parasites or symbiotic hosts.

Biodegradable polymers are designed to degrade upon disposal by the action of living organisms. Extraordinary progress has been made in the development of practical processes and products from polymers such as starch, cellulose, and lactic acid. The need to create alternative biodegradable water-soluble polymers for down-the-drain products such as detergents and cosmetics has taken on increasing importance. Consumers have, however, thus far attached little or no added value to the property of biodegradability, forcing industry to compete head-to-head on a cost-performance basis with existing familiar products. In addition, no suitable infrastructure for the disposal of biodegradable materials exists as yet.