We have been developing force fields designed for the eventual simulation of peptides and proteins using the Kirkwood-Buff (KB) theory of solutions as a guide. KB theory provides exact information on the relative distributions for each species present in solution. This information can also be obtained from computer simulations. Hence, one can use KB theory to help test and modify the parameters...

Marine mussels of the genus Mytilus live in the hostile intertidal zone, attached to rocks, bio-fouled surfaces and each other via collagen-rich threads ending in adhesive pads, the plaques. Plaques adhere in salty, alkaline seawater, withstanding waves and tidal currents. Each plaque requires a force of several newtons to detach. Although the molecular composition of the plaques has been well ...

In this work we investigate the microscopic structure and dynamics of the molten equimolar alloy, Se(50)Te(50) using a combination of neutron and x-ray diffraction experiments, reverse Monte Carlo analysis, and first principles molecular dynamics. The range of temperatures studied covers the semiconductor/metal transition. From our results it can be seen that the latter is associated with an in...

Fermionic Molecular Dynamics (FMD) is a microscopic many-body approach which has been used successfully to study the structure of light nuclei in the pand sd-shell. FMD uses a Gaussian wave packet basis which contains the harmonic oscillator shell model and Brink-type cluster model wave functions as limiting cases. A realistic effective interaction that has been derived from the Argonne V18 int...

The frequency and pattern of activity in the reciprocally connected GABAergic external globus pallidus (GPe) and glutamatergic subthalamic nucleus (STN) are closely related to motor function. Although phasic, unitary GPe-STN inputs powerfully pattern STN activity ex vivo, correlated GPe-STN activity is not normally observed in vivo. To test the hypothesis that the GPe's influence is constrained...

S1-Movie 01: Rendering of the simulation data for model basalt liquid at 2200 K by drawing spheres, which are constantly moving around. The atomic species are represented by different colors: Ca (dark green), Mg (light green), Al (Magenta), Si (blue) and O (red). Because of the periodic boundary conditions used, the atoms going out of the simulation box from one side enter the box through the o...

We studied coexisting micro- and nanoscopic liquid-ordered/liquid-disordered domains in fully hydrated multilamellar vesicles using small-angle X-ray scattering. Large domains exhibited long-range out-of-plane positional correlations of like domains, consistent with previous reports. In contrast, such correlations were absent in nanoscopic domains. Advancing a global analysis of the in situ dat...

Three batches of the commercial energetic material RDX, as received from various production locations and differing in sensitivity towards shock initiation, have been characterized with different microscopic techniques in order to visualize the defect content in these crystals. The RDX crystals are embedded in an epoxy matrix and cross-sectioned. By a treatment of grinding and polishing of the ...

Mitochondria undergo dynamic structural alterations to meet changing needs and to maintain homeostasis. We report here a novel mitochondrial structure. Conventional transmission electron microscopic examination of murine embryonic fibroblasts treated with carbonyl cyanide m-chlorophenylhydrazone (CCCP), a mitochondrial uncoupler, found that more than half of the mitochondria presented a ring-sh...