We report the complete thermodynamic library of all 10 Watson-Crick DNA nearest-neighbor interactions. We obtained the relevant thermodynamic data from calorimetric studies on 19 DNA oligomers and 9 DNA polymers. We show how these thermodynamic data can be used to calculate the stability and predict the temperature-dependent behavior of any DNA duplex structure from knowledge of its base sequen...

The most refined nucleus-independent chemical shift index (NICS(0)(πzz)) and the extra cyclic resonance energies (ECREs), based on the block localized wave function (BLW) method, show that the aromaticity of all azines is like that of benzene. The same is true for aza-naphthalenes relative to naphthalene. The lower relative energies of isomers with vicinal N's are due to the weakness of NN bond...

One loop field theory calculations of free energies quite often yield violations of the stability conditions usually associated with the thermodynamic second law. Perhaps the best known example involves the equation of state of black holes. Here, it is pointed out that the Casimir force between two parallel conducting plates also violates a thermodynamic stability condition normally associated ...

The three-dimensional interfacial network of grain boundaries in polycrystalline nickel has been characterized using a combination of electron backscatter diffraction mapping and focused ion beam serial sectioning. These data have been used to determine the relative areas of different grain boundary types, categorized on the basis of lattice misorientation and grain boundary plane orientation. ...

We present an evolutionary method for finding the low-energy conformations of polypeptides. The application, called FOLDAWAY,is based on a generic framework and uses several evolutionary operators as well as local optimization to navigate the complex energy landscape of polypeptides. It maintains two complementary representations of the structures and uses the CHARMM force field for evaluating ...

Large configuration interaction (CI) calculations can be performed if part of the interaction is treated perturbatively. To evaluate the combined CI and perturbative method, we compute excitation energies for the 3l3l′, 3l4l′ and 3s5l states in Mg-like iron. Starting from a CI calculation including valence and core–valence correlation effects, it is found that the perturbative inclusion of core...

during the last few decades cereals yield have increased drastically at the national level however, information about yield stability and its resistance to annual environmental variability are scare. in this study long term stability of grin yield of wheat, barley, rice, corn and overall cereals in iran were evaluated during a 40-year period (1971-2011). stability analysis was conducted using t...

The stability of short-range reactions between two dislocations of parallel line vectors which glide on two parallel slip planes in BCC crystals is determined. The two dislocations are assumed to be infinitely long, and their interaction is treated as elastic. The interaction and self-energies are both computed for dynamically moving dislocations, where the dependence on dislocation velocity is...