Efficient minimization of multipole electrostatic potentials in torsion space

The development of models of macromolecular electrostatics capable of delivering improved fidelity to quantum mechanical calculations is an active field of research in computational chemistry. Most molecular force field development takes place in the context of models with full Cartesian coordinate degrees of freedom. Nevertheless, a number of macromolecular modeling programs use a reduced set of conformational variables limited to rotatable bonds. Efficient algorithms for minimizing the energies of macromolecular systems with torsional degrees of freedom have been developed with the assumption that all atom-atom interaction potentials are isotropic. We describe novel modifications to address the anisotropy of higher order multipole terms while retaining the efficiency of these approaches. In addition, we present a treatment for obtaining derivatives of atom-centered tensors with respect to torsional degrees of freedom. We apply these results to enable minimization of the Amoeba multipole electrostatics potential in a system with torsional degrees of freedom, and validate the correctness of the gradients by comparison to finite difference approximations. In the interest of enabling a complete model of electrostatics with implicit treatment of solvent-mediated effects, we also derive expressions for the derivative of solvent accessible surface area with respect to torsional degrees of freedom

Food For Thought: Nutrition Education and Nutrient Delivery at Two Local Elementary Schools

I designed a 20 minute powerpoint presentation and delivered it to healthcare providers in the area. - Discussed the growing problem of obesity, and new federal regulations designed to curb it - Summarized data gathered in interviews at both schools - Compared schools to each other - Suggested changes that each school could make in the future - Offered suggestions for changes in office practices and office collaboration with schools, for PCP\u27s in the areahttps://scholarworks.uvm.edu/fmclerk/1009/thumbnail.jp

Foreword

The need for scientists to be able to communicate, and so engage with the public, is as important now, if not even more so, as it was when I chaired the Royal Society's ‘Public Understanding of Science’ committee in the mid-1980s. The final sentence of the Royal Society report was: ‘But our most direct and urgent message must be to the scientists themselves: Learn to communicate with the public, be willing to do so and consider it your duty to do so.’ Fortunately, the need for scientists to communicate is now widely recognised and no longer considered controversial by the scientific community. Indeed, it is now an accepted part of any scientist's activities and there is no longer any stigma for a scientist to be involved in the public communication of science

Metformin, Sulfonylureas, or Other Antidiabetes Drugs and the Risk of Lactic Acidosis or Hypoglycemia

OBJECTIVE: Lactic acidosis has been associated with use of metformin. Hypoglycemia is a major concern using sulfonylureas. The aim of this study was to compare the risk of lactic acidosis and hypoglycemia among patients with type 2 diabetes using oral antidiabetes drugs. RESEARCH DESIGN AND METHODS: This study is a nested case-control analysis using the U.K.-based General Practice Research Database to identify patients with type 2 diabetes who used oral antidiabetes drugs. Within the study population, all incident cases of lactic acidosis and hypoglycemia were identified, and hypoglycemia case subjects were matched to up to four control patients based on age, sex, practice, and calendar time. RESULTS: Among the study population of 50,048 type 2 diabetic subjects, six cases of lactic acidosis during current use of oral antidiabetes drugs were identified, yielding a crude incidence rate of 3.3 cases per 100,000 person-years among metformin users and 4.8 cases per 100,000 person-years among users of sulfonylureas. Relevant comorbidities known as risk factors for lactic acidosis could be identified in all case subjects. A total of 2,025 case subjects with hypoglycemia and 7,278 matched control subjects were identified. Use of sulfonylureas was associated with a materially elevated risk of hypoglycemia. The adjusted odds ratio for current use of sulfonylureas was 2.79 (95% CI 2.23–3.50) compared with current metformin use. CONCLUSIONS: Lactic acidosis during current use of oral antidiabetes drugs was very rare and was associated with concurrent comorbidity. Hypoglycemic episodes were substantially more common among sulfonylurea users than among users of metformin.Merck SA, Lyon, Franc

La crisis y la pedagogía económica

La crisis y la pedagogía económic

Zürcher Disputationsthesen bis 1653: Facetten einer Druckschriftengattung

In 1592, the Zurich church and the Academy adopted the debating of set theses as a form of instruction. Research into the history of ideas has recently repeatedly drawn on the printed sources generated by this pedagogic practice, generally known as "alte Dissertationen". This study is designed as a typological introduction. The material is classified according to the context in which the debate took place: church synod, examination, academic instruction (termed "Übungsdisputationen", practice disputations). Additional issues addressed include the quality and distribution of the extant material, the titles used, the sources’ usefulness for the study of specific individuals, and Greek loanwords. The final focus is on how the author is recorded in library catalogues, whether by thesis setter or thesis defender