Recently, we proposed a combination of molecular dynamics (MD) simulation with the threedimensional reference interaction site model (3D-RISM) theory, i.e. MD/3D-RISM method [1]. We extend this combination method to a thermodynamic integration method to calculate the free energy differences between different states in solution. Regarding this extension, we develop two computational tools: i.e. ...

Estimation of solar radiation is the most important parameter for various solar energy systems. Expensive devices are required to achieve the amount of solar radiation for a special region, therefore different models have been proposed by researchers to estimate the solar radiation that obviate using such devices. Nonlinear nature and excessive dependence on the meteorological parameters of the...

We reported previously that unsaturated linear-chain fatty acids of the cis-configuration with a C18-hydrocarbon chain such as linoleic acid (cis-9, 12-octadecadienoic acid, C18:2) could potently inhibit the activity of mammalian DNA polymerases (Biochim Biophys Acta 1308: 256-262, 1996). In this study, we investigated the inhibitory effects of cis-type C22-fatty acids including cis-7,10,13,16,...

The introduction of disulfide bonds into proteins creates additional mechanical barriers and limits the unfolded contour length (i.e., the maximal extension) measured by single-molecule force spectroscopy. Here, we engineer single disulfide bonds into four different locations of the human cardiac titin module (I27) to control the contour length while keeping the distance to the transition state...

Aerosol optical depth measurements over Bahrain acquired through the ground-based Aerosol Robotic Network are analyzed. Optical depths obtained from ground-based sun/sky radiometers showed a pronounced temporal trend, with a maximum dust aerosol loading observed during the March to July period. The aerosol optical depth probability distribution is rather narrow with a modal value of about 0.25....

We report the first results of relativistic correlation calculation of the spectroscopic properties for the ground state of E112H and its cation in which spin-orbit interaction is taken into account non-perturbatively. Studying the properties of E112 (eka-Hg) is required for chemical identification of its long-lived isotope, (283)112. It is shown that appropriate accounting for spin-orbit effec...