Understanding the Structure and Apo Dynamics of the Functionally Active JIP1 Fragment.

Recent experiments indicate that the C-Jun amino-terminal kinase-interacting protein 1 (JIP1) binds to and activates the c-Jun N-terminal kinase (JNK) protein. JNK is an integral part of cell apoptosis, and misregulation of this process is a causative factor in diseases such as Alzheimer's disease (AD), obesity, and cancer. It has also been shown that JIP1 may increase the phosphorylation of tau by facilitating the interaction between the tau protein and JNK, which could also be a causative factor in AD.

Solvent-Solvent Correlations across Graphene: The Effect of Image Charges.

Wetting experiments show graphene to be weakly hydrophilic, but its contact angle (CA) also reflects the character of the supporting material. Measurements and molecular dynamics simulations on suspended and supported graphene often reveal a CA reduction due to the presence of the supporting substrate. A similar reduction is consistently observed when graphene is from both sides.

Dynamical insights into the mechanism of a droplet detachment from a fiber.

Quantifying the detachment behavior of a droplet from a fiber is important in many applications such as fog harvesting, oil-water separation, or water management in fuel cells. When the droplets are forcibly removed from hydrophilic fibers, the ease of detachment strongly depends on droplet volume and the rate of the process controlled by the applied force. Experiments, conducted on a ferrofluid under magnetic force, as well as continuum level calculations from fluid mechanics have so far been unable to resolve the time-dependent dynamics of droplet detachment and, most importantly, to assess the role of the applied force as the key determinant of the volume of the droplet residue remaining on the fiber after detachment.

Structural and elastic properties of a confined two-dimensional colloidal solid: a molecular dynamics study.

We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a two-dimensional crystal of point particles interacting with an inverse power law potential proportional to r^{-12} in a narrow channel. This system can describe colloidal particles at the air-water interface. It is shown that the system characteristics depend sensitively on the boundary conditions at the two walls providing the confinement.