Crystallization and preliminary neutron-diffraction measurements of wild-type variant Val58-->Ile of the Escherichia coli trp repressor are reported. A vapor-diffusion chamber suitable for initial protein-solution Volumes in the range 0.2-0.5 ml was used to grow cube-shaped crystals with edge dimensions in the range 0.8-1.4 mm. Neutron Laue measurements to a nominal resolution of 2.1 A were rec...

Efficient sampling in both configuration and trajectory spaces, combined with mechanism analyses via data mining, allows a systematic investigation of the thermodynamics, kinetics, and molecular-detailed dynamics of chemical reactions in solution. Through a Bayesian learning algorithm, the reaction coordinate(s) of a (retro-)Claisen rearrangement in bulk water was variationally optimized. The b...

The interfacial behavior of ionic liquids promises tunable lubrication as well as playing an integral role in ion diffusion for electron transfer. Diluting the ionic liquids optimizes bulk parameters, such as electric conductivity, and one would expect dilution to disrupt the near-wall molecular ordering. We study this ordering in the ionic liquids [Emim]+[NTf2]-, [Emim]+[DCA]-, and [C4mpyr]+[N...

Abstract:: Super Critical Fluid is the emerging technique that consists of super solvent, which considered a boon over many other conventional solvents. The main component utilized in it Carbon Dioxide [CO2], possesses dual state properties such as effusion through solid and dissolving materials like liquid results unique applications bidden with no limitations. varying temperature pressure are...

Evaporative self-assembly of dilute solutions containing single-chain polymeric nanoparticles results in characteristic morphologies imaged using atomic force microscopy. Quantitative comparison of experimental data to morphologies obtained by lattice-gas simulations shows that the nonequilibrium patterns emerge from a complex interplay between dewetting, solvent evaporation and nanoparticle di...

The evolution of the contact zone between pure surfactant and solvent has been studied by mesoscale simulation. It is found that mesophase formation becomes diffusion controlled and follows the equilibrium phase diagram adiabatically almost as soon as individual mesophases can be identified, corresponding to times in real systems of order 10 micros.

The transient behaviors of the swelling and deswelling of gels involve concurrent mechanical deformation and solvent diffusion and exhibit a fascinating phenomenon. In this paper, a simple numerical tool is developed by using an analogy between diffusion and heat transfer when large deformation presents for gels. Using this analogy, a finite element method is developed in the framework of a com...