Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP densit...

Cryo-electron microscopy (Cryo-EM) is a powerful technique to produce 3-dimensional density maps for large molecular complexes. Although many atomic structures have been solved from cryo-EM density maps, it is challenging to derive atomic structures when the resolution of density maps is not sufficiently high. Geometrical shape representation of secondary structural components in a medium-resol...

introduction: calcium critical limit in pistachio plants is about 1.3 percent of plant dried material; magnesium critical limit in pistachio leaves is about 0.6 percent of plant dried material. to measure calcium and magnesium there are several methods in which three methods of titration and atomic absorption that are more common and used to libraries more in addition to icp modern method are u...

We introduce a method for obtaining atomic point-charges that yield accurate representations of the electrostatic potentials (ESP) of large systems. The method relies on a decomposition of the density and subsequent projection of the multipole moments of the density components onto neighbouring atomic sites. The resulting local multipole-derived charges (LMDCs) are well-defined, do not require ...

Transmission of light through an atomic sample placed between crossed polarizers in a magnetic field is jointly determined by Faraday rotation and net absorption: transmission increases with rotation and decreases with absorption. Both rotation and absorption are proportional to the atomic density N0, hence, in a certain range of N0, the two effects may compete yielding a distinct density depen...

We present a simple theoretical framework to describe the thermal noise of a microscopic mechanical beam in a viscous fluid: we use the Sader approach to describe the effect of the surrounding fluid (added mass and viscous drag), and the fluctuation dissipation theorem for each flexural modes of the system to derive a general expression for the power spectrum density of fluctuations. This predi...