How proteins modify water dynamics

How hole defects modify vortex dynamics in ferromagnetic nanodisks

Defects introduced in ferromagnetic nanodisks may deeply affect the structure and dynamics of stable vortex-like magnetization. Here, analytical techniques are used for studying, among other dynamical aspects, how a small cylindrical cavity modify the oscillatory modes of the vortex. For instance, we have realized that if the vortex is nucleated out from the hole its gyrotropic frequencies are ...

How do membrane proteins sense water stress?

Maintenance of cell turgor is a prerequisite for almost any form of life as it provides a mechanical force for the expansion of the cell envelope. As changes in extracellular osmolality will have similar physicochemical effects on cells from all biological kingdoms, the responses to osmotic stress may be alike in all organisms. The primary response of bacteria to osmotic upshifts involves the a...

Modal dynamics of proteins in water

We studied a dynamical model for the motion of the large scales of proteins in water. The model was obtained by projecting the (averaged) Newton equations onto some set of harmonic modes. We compared the statistics of the so-obtained trajectories with those obtained by standard techniques, and concluded that our dynamical model is able to fairly reproduce the average properties of the large-sca...

Conserving Energy during Molecular Dynamics Simulations of Water, Proteins, and Proteins in Water

Molecular dynamics simulations have been carried out for a series of systems of increasing complexity including: pure water, a model polypeptide (a-helical decaglycine) in vacuo, a protein (Pancreatic Trypsin Inhibitor, PTI) in vacuo, and a fully solvated protein (PTI in water). The equations of motion were integrated using Andersen’s velocity version of the Verlet algorithm with internal contr...

How nutrition might modify the possible effects of air pollution on cardiovascular diseases risk?