The contribution of electrostatic interactions to the collapse of oligoglycine in water

Protein solubility and conformational stability are a result of a balance of interactions both within a protein and between protein and solvent. The electrostatic solvation free energy of oligoglycines, models for the peptide backbone, becomes more favorable with an increasing length, yet longer peptides collapse due to the formation of favorable intrapeptide interactions between CO dipoles, in some cases without hydrogen bonds. The strongly repulsive solvent cavity formation is balanced by van der Waals attractions and electrostatic contributions. In order to investigate the competition between solvent exclusion and charge interactions we simulate the collapse of a long oligoglycine comprised of 15 residues while scaling the charges on the peptide from zero to fully charged. We examine the effect this has on the conformational properties of the peptide. We also describe the approximate thermodynamic changes that occur during the scaling both in terms of intrapeptide potentials and peptide-water potentials, and estimate the electrostatic solvation free energy of the system.Comment: 10 pages, 7 figure

Automatic assembly design project 1968/9 :|breport of economic planning committee

Investigations into automatic assembly systems have been carried out. The conclusions show the major features to be considered by a company operating the machine to assemble the contact block with regard to machine output and financial aspects. The machine system has been shown to be economically viable for use under suitable conditions, but the contact block is considered to be unsuitable for automatic assembly. Data for machine specification, reliability and maintenance has been provided

Power Relationships in Two Web-based Courses

This study examined the experiences of ten adult distance learners enrolled in on-line undergraduate business management courses. The frameworks of Rogers and Giddens have relevance for these distance learners who displayed strategies for exerting agency over time, proximity, and authority in order to maintain, obtain, surrender, or share control

The morphology of the Milky Way - II. Reconstructing CO maps from disc galaxies with live stellar distributions

The arm structure of the Milky Way remains somewhat of an unknown, with observational studies hindered by our location within the Galactic disc. In the work presented here we use smoothed particle hydrodynamics (SPH) and radiative transfer to create synthetic longitude-velocity observations. Our aim is to reverse-engineer a top down map of the Galaxy by comparing synthetic longitude-velocity maps to those observed. We set up a system of N-body particles to represent the disc and bulge, allowing for dynamic creation of spiral features. Interstellar gas, and the molecular content, is evolved alongside the stellar system. A 3D-radiative transfer code is then used to compare the models to observational data. The resulting models display arm features that are a good reproduction of many of the observed emission structures of the Milky Way. These arms however are dynamic and transient, allowing for a wide range of morphologies not possible with standard density wave theory. The best fitting models are a much better match than previous work using fixed potentials. They favour a 4-armed model with a pitch angle of approximately 20 degrees, though with a pattern speed that decreases with increasing Galactic radius. Inner bars are lacking however, which appear required to fully reproduce the central molecular zone.Comment: 16 pages, 15 figures, accepted by MNRA

Acoustic environmental accuracy requirements for response determination

A general purpose computer program was developed for the prediction of vehicle interior noise. This program, named VIN, has both modal and statistical energy analysis capabilities for structural/acoustic interaction analysis. The analytic models and their computer implementation were verified through simple test cases with well-defined experimental results. The model was also applied in a space shuttle payload bay launch acoustics prediction study. The computer program processes large and small problems with equal efficiency because all arrays are dynamically sized by program input variables at run time. A data base is built and easily accessed for design studies. The data base significantly reduces the computational costs of such studies by allowing the reuse of the still-valid calculated parameters of previous iterations

Scalable iterative methods for sampling from massive Gaussian random vectors

Sampling from Gaussian Markov random fields (GMRFs), that is multivariate Gaussian ran- dom vectors that are parameterised by the inverse of their covariance matrix, is a fundamental problem in computational statistics. In this paper, we show how we can exploit arbitrarily accu- rate approximations to a GMRF to speed up Krylov subspace sampling methods. We also show that these methods can be used when computing the normalising constant of a large multivariate Gaussian distribution, which is needed for both any likelihood-based inference method. The method we derive is also applicable to other structured Gaussian random vectors and, in particu- lar, we show that when the precision matrix is a perturbation of a (block) circulant matrix, it is still possible to derive O(n log n) sampling schemes.Comment: 17 Pages, 4 Figure

Star formation and ISM morphology in tidally induced spiral structures

Tidal encounters are believed to be one of the key drivers of galactic spiral structure in the Universe. Such spirals are expected to produce different morphological and kinematic features compared to density wave and dynamic spiral arms. In this work we present high resolution simulations of a tidal encounter of a small mass companion with a disc galaxy. Included are the effects of gas cooling and heating, star formation and stellar feedback. The structure of the perturbed disc differs greatly from the isolated galaxy, showing clear spiral features that act as sites of new star formation, and displaying interarm spurs. The two arms of the galaxy, the bridge and tail, appear to behave differently; with different star formation histories and structure. Specific attention is focused on offsets between gas and stellar spiral features which can be directly compared to observations. We find some offsets do exist between different media, with gaseous arms appearing mostly on the convex side of the stellar arms, though the exact locations appear highly time dependent. These results further highlight the differences between tidal spirals and other theories of arm structure.Comment: 17 pages, 19 colour figures, accepted for publication in MNRA