Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

A new classical empirical potential is proposed for water. The model uses a polarizable atomic multipole description of electrostatic interactions. Multipoles through the quadrupole are assigned to each atomic center based on a distributed multipole analysis (DMA) derived from large basis set molecular orbital calculations on the water monomer. Polarization is treated via self-consistent induced atomic dipoles. A modified version of Thole’s interaction model is used to damp induction at short range. Repulsion-dispersion (vdW) effects are computed from a buffered 14-7 potential. In a departure from most current water potentials, we find that significant vdW parameters are necessary on hydrogen as well as oxygen. The new potential is fully flexible and has been tested versus a variety of experimental data and quantum calculations for small clusters, liquid water, and ice. Overall, excellent agreement with experimental and high level ab initio results is obtained for numerous properties, including cluster structures and energetics and bulk thermodynamic and structural measures. The parametrization scheme described here is easily extended to other molecular systems, and the resulting water potential should provide a useful explicit solvent model for organic solutes and biopolymer modeling

Isolated familial pheochromocytoma as a variant of von Hippel-Lindau disease.

Inherited pheochromocytomas are often part of familial syndromes, especially multiple endocrine neoplasia type 2 (MEN 2), retinal cerebellar hemangioblastomatosis [von Hippel-Lindau (vHL) disease] or neurofibromatosis type 1. It is not clear whether isolated familial pheochromocytoma exists as a separate clinical entity. In a family with pheochromocytomas in three generations and with at least seven affected members, we investigated by clinical and genetic analyses the presence or absence of associated conditions. The clinical investigations included ophthalmological and radiological studies for von Hippel-Lindau disease (magnetic resonance imaging of the brain, computed tomography of the abdomen, and direct ophthalmoscopy after mydriasis) and annual calcitonin stimulation tests for C cell disease in five members who agreed to regular follow-up. Besides the pheochromocytomas (so far, these have been multiple in five of seven individuals) no definite second associated condition was found. Genetic analysis did not identify any MEN 2-specific RET protooncogene point mutations (which are present in 97% of MEN 2a families). However, despite the complete absence of other clinical manifestations of the vHL disease (besides pheochromocytomas), a previously undescribed germline missense mutation in the vHL tumor suppressor gene was found (C775G transversion with a predicted substitution of a leucine by a valine at codon 259 in the putative vHL protein). We conclude that in this family the sole occurrence of pheochromocytoma is a variant of vHL disease

Computationally driven discovery of SARS-CoV-2 M pro inhibitors: From design to experimental validation

We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease (

An evaluation of the implementation of Georgia's Pre-k program: Report of the findings from the Georgia Early Childhood Study (2002-03)

After ten years, Georgia continues to lead the nation in providing full day, publicly subsidized Pre-K to four-year-olds whose parents choose to enroll them. In this report, we assess the extent to which differences in the way Pre-K is implemented affect children's development. Do teachers with higher levels of education have more positive impacts on children's development? Do teaching styles make a difference in terms of children's outcomes by the end of kindergarten? Do children taught using certain curricula fare better than those taught using others? Answers to questions such as these can assist Pre-K administrators in refining Georgia's program and inform those in other states who are developing or expanding their prekindergarten programs

The First Data Release from SweetSpot: 74 Supernovae in 36 Nights on WIYN+WHIRC

SweetSpot is a three-year National Optical Astronomy Observatory (NOAO) Survey program to observe Type Ia supernovae (SNe Ia) in the smooth Hubble flow with the WIYN High-resolution Infrared Camera (WHIRC) on the WIYN 3.5-m telescope. We here present data from the first half of this survey, covering the 2011B-2013B NOAO semesters, and consisting of 493 calibrated images of 74 SNe Ia observed in the rest-frame near-infrared (NIR) from $0.02 < z < 0.09$. Because many observed supernovae require host galaxy subtraction from templates taken in later semesters, this release contains only the 186 NIR ($JHK_s$) data points for the 33 SNe Ia that do not require host-galaxy subtraction. The sample includes 4 objects with coverage beginning before the epoch of B-band maximum and 27 beginning within 20 days of B-band maximum. We also provide photometric calibration between the WIYN+WHIRC and Two-Micron All Sky Survey (2MASS) systems along with light curves for 786 2MASS stars observed alongside the SNe Ia. This work is the first in a planned series of three SweetSpot Data Releases. Future releases will include the full set of images from all 3 years of the survey, including host-galaxy reference images and updated data processing and host-galaxy reference subtraction. SweetSpot will provide a well-calibrated sample that will help improve our ability to standardize distance measurements to SNe Ia, examine the intrinsic optical-NIR colors of SNe Ia at different epochs, explore nature of dust in other galaxies, and act as a stepping stone for more distant, potentially space-based surveys.Comment: Published in AJ. 10 tables. 11 figures. Lightcurve plots included as a figureset and available in source tarball. Data online at http://www.phyast.pitt.edu/~wmwv/SweetSpot/DR1_data

The Distance to the M31 Globular Cluster System

The distance to the centroid of the M31 globular cluster system is determined by fitting theoretical isochrones to the observed red-giant branches of fourteen globular clusters in M31. The mean true distance modulus of the M31 globular clusters is found to be 24.47 +/- 0.07 mag. This is consistent with distance modulii for M31 that have been obtained using other distance indicators.Comment: 11 pages, 2 postscript figures, uses aaspp4.sty, to be published in the May 1998 Astronomical Journa

Bryan Rubber Plant - International Shoe Company, Inc.

This paper is an energy case study of a failing American manufacturing process suffering from: . outdated ideas . misinformation . plant vs management misunderstanding . counterproductive methods . inefficient practices . old equipment . foreign competition . rising utility rates Surprisingly, foreign competition and rising utility rates were the motivation for the energy study and subsequent implementation but they had little to do with the real problems of excessive manufacturing costs. This Project started in July 1981, and was finally completed in June 1983. It was very successful in immediately reducing utility costs by approximately 40%. It would be really wonderful to announce that the Plant, by lowering its utility costs that much, reestablished its share of the market, became profitable, increased output and employment, and is a now vital American industry. But, it's not. As of July 1985, it's barely hanging on