Time-resolved X-ray solution scattering is an increasingly popular method to measure conformational changes in proteins. Extracting structural information from the resulting difference X-ray scattering data is a daunting task. We present a method in which the limited but precious information encoded in such scattering curves is combined with the chemical knowledge of molecular force fields. The...

The small-angle X-ray scattering (SAXS) methodology enables structural characterization of biological macromolecules in solution. However, because SAXS provides low-dimensional information, several potential structural configurations can reproduce the experimental scattering profile, which severely complicates the structural refinement process. Here, we present a bias-exchange metadynamics refi...

in hard disk drives (hdd), it is necessary to decrease the flying height (fh) between the head and the disk (currently, fh is around 3-5 nm) so as to increase recording densities. retaining the solid lubricant has become a difficult proposition owing to intermittent contact between the surfaces. ztmd and z are used as solid lubricant to lubricate these interfaces. in this paper, the behavior of...

Antimicrobial peptides (AMP) are a promising source of antibiotics with a broad spectrum activity against bacteria and low incidence of developing resistance. The mechanism by which an AMP executes its function depends on a set of computable physicochemical properties from the amino acid sequence. Peptides package was designed for allowing the quick and easy computation of ten structural charac...

We present Assemble!, a program greatly simplifying the preparation of molecular dynamics simulations of polymeric systems. The program is controlled either via command line or an intuitive Graphical User Interface, and runs on all major operating systems. Assemble! allows the creation of a desired system of polymer chains from constituent monomers, packs the chains into a box according to the ...

Conductance measurements of the transmembrane porin protein OmpF as a function of pH and bath concentration have been made with both a microfabricated silicon substrate device and a commercially available polystyrene aperture. Ion transport through the channel was simulated in atomic detail: the measured current was compared with theoretically calculated current, using a Brownian Dynamics kerne...