The oxy-myoglobin (Mb-O2) structure was probed by QM/MM (hybrid quantum mechanical/ molecular mechanical) calculations using DFT/MM to elucidate the effect of the heme propionates and the protein matrix on the chemistry of heme Fe-O2 moiety. On this line, we have probed the role of His97 in various protonation states of the heme propionate-6.

• Thermo-mechanical model of shield tunnel segmental joint in fire is proposed and verified. Heat flow invading through the discussed quantified. Bolt location axial load are both critical for safety. The most component determining mechanical response concrete linings a shield-tunnel structure. Existing models have been developed mainly analysis lining design, but event fire, conditions that ma...

We present a systematic analysis of XMM-Newton observations of 8 cool-core clusters of galaxies and determine the Fe distribution in the intracluster medium relative to the stellar distribution in the central dominant galaxy (CDG). Our analysis shows that the Fe is significantly more extended than the stellar mass in the CDG in all of the clusters in our sample, with a slight trend of increasin...

BACKGROUND The mechanical response of patient-specific bone to various load conditions is of major clinical importance in orthopedics. Herein we enhance the methods presented in Yosibash et al. [2007. A CT-based high-order finite element analysis of the human proximal femur compared to in-vitro experiments. ASME Journal of Biomechanical Engineering 129(3), 297-309.] for the reliable simulations...

effective elastic properties for carbon nanotube reinforced composites are obtained through a variety of micromechanics techniques. an embedded carbon nanotube  in  a  polymer  matrix  and  its surrounding  interphase  is  replaced with an equivalent fiber for  predicting  the  mechanical  properties of  the  carbon  nanotube/polymer composite. the effects of an interphase layer between the nan...