Hydration structures around F-actin and myosin subfragment-1 (S1), which play central roles as counterparts in muscle contraction, were investigated by small-angle X-ray scattering (SAXS) and small-angle neutron scattering (SANS). The radius of gyration of chymotryptic S1 was evaluated to be 41.3±1.1 Å for SAXS, 40.1±3.0 Å for SANS in H2O, and 37.8±0.8 Å for SANS in D2O, respectively. The value...

Gemini surfactants and their interactions with proteins have gained considerable scientific interest, especially when amyloidogenic proteins are taken into account. In this work, the influence of two selected dicationic (gemini) surfactants (3,3'-[1,8-(2,7-dioxaoctane)]bis(1-dodecylimidazolium) chloride and 3,3'-[1,12-(2,11-dioxadodecane)]bis(1-dodecylimidazolium) chloride) on two model protein...

We study the interaction of ds-DNA molecules with freestanding and supported cationic lipid bilayers. DNA fragments of different lengths (5, 10, 20, and 48 kbp) were adsorbed on lipid membranes consiting mainly of zwitterionic DOPC with added fractions of cationic DOTAP (1...10 %). Freestanding bilayers were modeled using giant unilamellar vesicles of sizes >100 μm. Supported lipid bilayers wer...

9 ABSTRACT: A coarse-grained (CG) model of poly(ethylene terephthalate) (PET) was developed and 10 implemented inCGmolecular dynamics (MD) simulations of PET chainswith degree of polymerization up to 11 50. TheCGpotential is parametrized to structural distribution functions obtained fromatomistic simulations 12 [ J. Phys. Chem. B 2010, 114, 786] using an inversion procedure based on theOrnstein...

Confinement and surface effects provided by nanoparticles have been shown to produce changes in polymer molecules affecting their macroscopic viscosity. Nanoparticles may induce rearrangements in polymer conformation with an increase in free volume significantly lowering the viscosity. This phenomenon is generally attributed to the selective adsorption of the polymer high molar mass fraction on...

Although recent spectroscopic studies of chemically denatured proteins hint at significant nonrandom residual structure, the results of extensive small angle X-ray scattering studies suggest random coil behavior, calling for a coherent understanding of these seemingly contradicting observations. Here, we report the results of a Monte Carlo study of the effects of two types of local structures, ...

In this work, we compare the results of molecular dynamics simulations involving the application of three generalized Born (GB) models to 10 different proteins. The three GB models, the Still, HCT, and modified analytical generalized Born models, were implemented in the computationally efficient gromacs package. The performance of each model was assessed from the backbone rms deviation from the...

Confocal Raman spectroscopy has been implemented within the molecularly thin films of a surface forces apparatus. Applying this technique to an initial system, we investigate the confinement and shear-induced changes in the Raman spectra of poly(dimethylsiloxane) (PDMS) liquids confined between atomically smooth mica surfaces at thicknesses less than the unperturbed radius of gyration of the po...

Monte Carlo simulations of self-avoiding random walks surrounded by aligned rods on a square lattice and a simple cubic lattice were performed to address the topological constraints involved for dilute solutions of flexible polymers in a highly oriented nematic solvent. The nematic constraint exerted by the solvent is modelled by requiring that the distance between nearest neighbour chain segme...