Electrostatic interaction energy computation: the human aldose reductase–Fidarestat complex case

Numerical computation of the electrostatic interaction energy between methanol and the dyad water-imidazole

The electrostatic interaction energy between methanol and the dyad water-imidazole has been computed numerically at three levels of approximation from 3D grids of the charge density of one partner and the electrostatic potential of the other. The minimum positions and energy values thus obtained compare well with those calculated analytically. The numerical procedure is especially interesting f...

Three-Dimensional p-Adaptive Computation of Electrostatic Force and Energy

This paper discusses a -adaptive finite element method for electrostatic force and energy computation based on the constitutive error criterion, and the implementation on a three-dimensional mixed polyhedral grid. The method is applied to simple MEMS structures and the convergence characteristic is demonstrated.

Electrostatic complementarity in an aldose reductase complex from ultra-high-resolution crystallography and first-principles calculations.

The electron density and electrostatic potential in an aldose reductase holoenzyme complex have been studied by density functional theory (DFT) and diffraction methods. Aldose reductase is involved in the reduction of glucose in the polyol pathway by using NADPH as a cofactor. The ultra-high resolution of the diffraction data and the low thermal-displacement parameters of the structure allow ac...

Human-Computer Interaction Issues in Human Computation

Computation of the linear Schrodinger Energy levels by Sinc method

Computation of the Schrodinger equation energy levels is very important in physics. For example we can use these levels to calculate the absorption coefficient and light refraction in a material as well as calculation of the interband and intersubband transition energies. Density of states of the system can also be obtained by using the energy levels. Thereafter we can determine that the system...