Among the intermolecular interactions, the Casimir and van der Waals forces are the most important forces that highly affect the behavior of nanostructures. This paper studies the effect of such forces on the adhesion of cantilever freestanding nanostructures. The nanostructures are made of a freestanding nano-beam which is suspended between two upper and lower conductive surfaces. The linear s...

The new technique of nuclear resonance vibrational spectroscopy (NRVS) has increased the range and quality of dynamical data from Fe-containing molecules that when combined with Raman and infrared spectroscopies impose stricter constraints on normal mode simulations, especially at lower frequencies. Going beyond the usual single molecule approximation, a classical normal-mode analysis that incl...

In this paper, a monotone positive solution is studied for buckling of a distributed model of multi walled carbon nanotube (MWCNT) cantilevers in the vicinity of thin and thick graphite sheets subject to intermolecular forces. In the modeling of intermolecular forces, Van der Waals forces are taken into account. A hybrid nano-scale continuum model based on Lennard–Jones potential is applied to ...

Aggregation of the amyloid-β peptide (Aβ) into fibrillar structures is a hallmark of Alzheimer's disease. Thus, preventing self-assembly of the Aβ peptide is an attractive therapeutic strategy. Here, we used experimental techniques and atomistic simulations to investigate the influence of carnosine, a dipeptide naturally occurring in the brain, on Aβ aggregation. Scanning force microscopy, circ...

The structure of liquid ethylene glycol at room temperature is examined by performing molecular dynamics ~MD! simulation studies for several different liquid phase force fields. We compare the properties obtained and analyze the differences which arise from the use of these models. A thorough study of molecular conformation and intermolecular structure for the different potential models is carr...

The effective interaction between two parallel strands of helical biomolecules, such as deoxyribose nucleic acids (DNA), is calculated using computer simulations of the "primitive" model of electrolytes. In particular we study a simple model for B-DNA incorporating explicitly its charge pattern as a double-helix structure. The effective force and the effective torque exerted onto the molecules ...

The accurate calculation of protein/nucleic acid-ligand interactions or condensed phase properties by force field-based methods require a precise description of the energetics of intermolecular interactions. Despite the progress made in force fields, small molecule parameterization remains an open problem due to the magnitude of the chemical space; the most critical issue is the estimation of a...