Under physiological conditions, supramolecular biological structures undergo nanoscale mechanical vibrations. Since proteins, which form building units of these structures, are usually highly electrically polar, mechanical oscillations will be accompanied by oscillating electric field. However, molecular modeling methods are not yet able to perform all-atom mechanical simulation of larger struc...

We present a novel multiscale approach for molecular dynamics simulations. It is aimed at bridging discrete scales with either coarse grained discrete or continuum scales. The method consists of the waveform relaxation scheme aimed at capturing the high frequency response of atomistic vibrations and a coarse scale solution in space and time aimed at resolving smooth features (in both space and ...

An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures ~local minima in the potential energy!. Using this ‘‘inherent dynamics’’ approach we find direct numerical evidence for the long held view that below a crossover temperature, Tx , the liquid’s dynamics can be separated int...

After decades of using urea as denaturant, the kinetic role of this molecule in the unfolding process is still undefined: does urea actively induce protein unfolding or passively stabilize the unfolded state? By analyzing a set of 30 proteins (representative of all native folds) through extensive molecular dynamics simulations in denaturant (using a range of force-fields), we derived robust rul...

Possible variations in the dynamical behaviour of LiYF4 due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics simulations. The phonon spectra in the entire Brillouin zone together with the respective Gibbs free energies are calculated for the three high-pressure polymorphs of LiYF...

this paper presents a mathematical model for the vibration analysis of a three-component piezoelectric force sensor. the cubic theory of weakly nonlinear electroelasticity is applied to the model for describing the electromechanical coupling effect in the piezoelectric sensing elements which operate in thickness-shear and thickness-stretch vibration modes. hamilton's principle is used to d...

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Vibration of one hand reduces blood flow in the exposed hand and in the contralateral hand not exposed to vibration, but the mechanisms involved are not understood. This study investigated whether vibration-induced reductions in finger blood flow are associated with vibrotactile perception thresholds mediated by the Pacinian channel and considered sex differences in both vibration thresholds an...

A recent study showed that fingertip pads' tactile sensation can improve by applying imperceptible white-noise vibration to the skin at the wrist or dorsum of the hand in stroke patients. This study further examined this behavior by investigating the effect of both imperceptible and perceptible white-noise vibration applied to different locations within the distal upper extremity on the fingert...

A finite element model was developed to simulate the vibratory stress relief after welding. Both resonant and nonresonant vibrations can relieve residual stresses in welded structures by creating plastic deformation around the weld area. For the non-resonant vibration, the stress reduction strongly depends on the vibration amplitude. For the resonant vibration, the vibration frequency is the ke...