Computed linewidths of SO2

Self-broadened and foreign-gas (N2 and O2) broadened linewidths of sulfur dioxide, for both type A and type B bands, have been calculated using the Anderson-Tsao-Curnutte theory of line broadening. Computed values of these linewidths at 300 K are given for all the transitions with J or = 20 and K sub minus 1 or = 15. Air-broadened linewidths have also been calculated for SO2 at 250 K and 200 K for these transitions

Nu sub 1 plus nu sub 3 combination band of SO2

The infrared-active vibration-rotation combination band nu sub 1 + nu sub 3 of sulfur dioxide was measured with moderately high spectral resolution. Quantum number identifications of spectral lines were made by comparison with theoretically computed spectra which include the effects of centrifugal distortion. Relative line intensities were also calculated. The band center for nu sub 1 + nu sub 3 was determined to be 2499.60 + or - 0.10/cm

Fundamental bands of S(32)O2(16)

The infrared-active vibration-rotation fundamentals of sulfur dioxide were measured with moderately high spectral resolution. Quantum number assignments were made for spectral lines from J = O to 57, by comparison with theoretically computed spectra which include the effects of centrifugal distortion. The following values for the band centers were determined: nu sub 1 = 1151.65 + or - 0.10/cm, nu sub 2 = 517.75 + or - 0.10/cm, and nu sub 3 = 1362.00 + or - 0.10/cm. Intensities of the observed lines have also been computed. Dipole moment derivatives were obtained

Universal Ratios in the 2-D Tricritical Ising Model

We consider the universality class of the two-dimensional Tricritical Ising Model. The scaling form of the free-energy naturally leads to the definition of universal ratios of critical amplitudes which may have experimental relevance. We compute these universal ratios by a combined use of results coming from Perturbed Conformal Field Theory, Integrable Quantum Field Theory and numerical methods.Comment: 4 pages, LATEX fil

A potential role for muscle in glucose homeostasis: in vivo kinetic studies in glycogen storage disease type 1a and fructose-1,6-bisphosphatase deficiency

A potential role for muscle in glucose homeostasis was recently suggested based on characterization of extrahepatic and extrarenal glucose-6-phosphatase (glucose-6-phosphatase-beta). To study the role of extrahepatic tissue in glucose homeostasis during fasting glucose kinetics were studied in two patients with a deficient hepatic and renal glycogenolysis and/or gluconeogenesis. Endogenous glucose production (EGP), glycogenolysis (GGL), and gluconeogenesis (GNG) were quantified with stable isotopes in a patient with glycogen storage disease type 1a (GSD-1a) and a patient with fructose-1,6-bisphosphatase (FBPase) deficiency. The [6,6-H-2(2)]glucose dilution method in combination with the deuterated water method was used during individualized fasting tests. Both patients became hypoglycemic after 2.5 and 14.5 h fasting, respectively. At that time, the patient with GSD-1a had EGP 3.84 mu mol/kg per min (30% of normal EGP after an overnight fast), GGL 3.09 mu mol/kg per min, and GNG 0.75 mu mol/kg per min. The patient with FBPase deficiency had EGP 8.53 mu mol/kg per min (62% of normal EGP after an overnight fast), GGL 6.89 mu mol/kg per min GGL, and GNG 1.64 mu mol/kg per min. EGP was severely hampered in both patients, resulting in hypoglycemia. However, despite defective hepatic and renal GNG in both disorders and defective hepatic GGL in GSD-1a, both patients were still able to produce glucose via both pathways. As all necessary enzymes of these pathways have now been functionally detected in muscle, a contribution of muscle to EGP during fasting via both GGL as well as GNG is suggeste

Convergence of Free Energy Profile of Coumarin in Lipid Bilayer

Atomistic molecular dynamics (MD) simulations of druglike molecules embedded in lipid bilayers are of considerable interest as models for drug penetration and positioning in biological membranes. Here we analyze partitioning of coumarin in dioleoylphosphatidylcholine (DOPC) bilayer, based on both multiple, unbiased 3 μs MD simulations (total length) and free energy profiles along the bilayer normal calculated by biased MD simulations (∼7 μs in total). The convergences in time of free energy profiles calculated by both umbrella sampling and z-constraint techniques are thoroughly analyzed. Two sets of starting structures are also considered, one from unbiased MD simulation and the other from “pulling” coumarin along the bilayer normal. The structures obtained by pulling simulation contain water defects on the lipid bilayer surface, while those acquired from unbiased simulation have no membrane defects. The free energy profiles converge more rapidly when starting frames from unbiased simulations are used. In addition, z-constraint simulation leads to more rapid convergence than umbrella sampling, due to quicker relaxation of membrane defects. Furthermore, we show that the choice of RESP, PRODRG, or Mulliken charges considerably affects the resulting free energy profile of our model drug along the bilayer normal. We recommend using z-constraint biased MD simulations based on starting geometries acquired from unbiased MD simulations for efficient calculation of convergent free energy profiles of druglike molecules along bilayer normals. The calculation of free energy profile should start with an unbiased simulation, though the polar molecules might need a slow pulling afterward. Results obtained with the recommended simulation protocol agree well with available experimental data for two coumarin derivatives

CALCULATED LINEWIDTHS FOR CH4CH_{4} BROADENED BY N2N_{2} AND O2O_{2}

This research was supported by the U.S. Air Force Cambridge Research Laboratories under Contract No. F19628-72-C-0111. $^{1}$ P.W. Anderson, Phys. Rev. 76, 647 (1949); C.J. Tsao and B. Curnutte, J. Quant. Spectry. Radiat. Transfer 2, 41 (1962). $^{2}$ G.D.T. Tejwani, Ph.D. dissertation, State University of New York at Stony Brook (1971); G.D.T. Tejwani and P. Varanasi, J. Chem. Phys. 55, 1075 (1971). $^{3}$ K. Fox, Phys. Rev. Letters 27, 233 (1971); J.K.G. Watson, J. Mol. Spectrosc. 40, 536 (1971); I. Ozier, Phys. Rev. Letters 27, 1329 (1971).Author Institution: Earth Resource and Astrophysics Laboratory, Department of Physics and AstronomyThe Anderson-Tsao-$Curnutte^{1}$ theory of collision-broadened spectral lines, as extended by $Tejwani^{2}$ for octopolar interactions, has been used to compute linewidths for methane broadened by molecular nitrogen and oxygen. Width of vibration-rotation lines in the infrared-active fundamental bands $\nu_{2}, \nu_{3}$, and $\nu_{4}$; the overtone bands $2\nu_{3}, 2\nu_{4}$, and $3\nu_{3}$; and the combination bands $\nu_{2} + \nu_{3}$ and $\nu_{3} + \nu_{4}$ have been calculated for the symmetry species A, E, and F separately, for the range of angular momentum quantum number 0 $\leq$ J $\leq$ 30. The contribution of the dipole $moment^{3}$ of $CH_{4}$ has been found to be essentially negligible. The temperature dependence of the calculated linewidths has been obtained for the range $200^{\circ} K \leq T \leq 300^{\circ} K$ . Finally, these results have been used to compute corresponding air-broadened line-widths

COMPUTATION OF PRESSURE BROADENED LINEWIDTHS OF OZONE

Author Institution: Ames Laboratory-ERDA and Department of Chemistry, Iowa State UniversitySelf-broadened and foreign-gas ($N_{2}$ and $O_{2}$) - broadened linewidths of $O_{3}$ at $300^{\circ} K$ for a wide range of quantum numbers J and $K_{-1}$, for both type A and type B bands, have been calculated using the recent formulation by Yamamoto and Aoki for asymmetric top molecules in the framework of Anderson-Tsao-Curnutte theory of line broadening. The computer program written for these calculations is quite general and can be used for linewidth computations for other asymmetric top molecules. The values for the quadrupole moment tensor elements of $O_{3}$ have been taken from Rothenberg and Schaefer III. Computed values for linewidths are in good agreement with all of the available experimental data on $O_{3}$ linewidths. Air-broadened linewidths of $O_{3}$ at $200^{\circ} K$ have also been calculated