We have developed a method named ‘fragment interaction analysis based on local MP2’ (abbreviated as FILM). This method enables us to decompose the interaction energy associated with dispersion interactions into contributions of localized occupied orbitals. In this study, the basis set dependence of the results derived from FILM was examined. The results suggested that the individual ratio of pair correlation energies of selected orbital pairs to the total dispersion interaction was almost independent of the basis set size. As an illustrative example, detailed analysis was performed on the human immunodeficiency virus type 1 protease complexed with lopinavir molecule. 相似文献
In an attempt to improve the mechanical property of polyethylene composite at high temperature, crosslinking of ultrahigh-molecular-weight
polyethylene (UHMWPE) and carbon fiber (CF) blends was carried out by using dicumyl peroxide (DCP). The specimens were prepared
by gelation/crystallization from solutions. The effect of chemical crosslinking on mechanical and electrical properties of
UHMWPE/CF blends with composition of 1/0, 1/0.25, and 1/1 (w/w) were investigated in detail. Electrical conductivity and thermal mechanical properties of the blends with the 1/1 composition
were greatly improved by incorporation of enough content of CF and adequate crosslinking network formation. Surprisingly,
the Young’s modulus of the 1/1 blend reached 20 GPa at room temperature (20 °C). On the other hand, heat treatment at 135 °C
played an important role for obtaining a high PTC effect for the UHMWPE-CF blend in which the PTC intensity reached 107. 相似文献
In our photo‐induced immobilization technique for an antibody (IgG) using azopolymers, the introduction of COOH and NMe2 into the azopolymers, which can introduce surface charges, strongly affected the immobilization properties such as the efficiency of immobilization and the activity of the immobilized IgG (i.e., the orientation of the immobilized IgG). The introduction of COOH promoted a more active orientation of the immobilized IgG. The orientation was determined during the adsorption process onto the azopolymer surface in solution before photo‐immobilization, and was maintained during the photo‐immobilization. The surface charge of the azopolymer appears to be an important factor for IgG orientation, which involves electrostatic interactions between its Fab and the azopolymer surface.