We perform comparative analyses of quantum loop corrections to some observationally important twoand three-point Green functions within two distinct symmetry-breaking mechanisms. It appears that the existing high-energy data, neutrino experiments and present astrophysical and cosmological constraints strongly disfavour the Higgs mechanism, while the introduction of the noncontractible space as ...

the conformational analysis of the organic compounds specially the biologically active natural products has attracted the consideration of different research groups. therefore, in the present study the mp2/6-311+g(d,p)//b3lyp/6-311+g(d,p) level of theory was used to study the conformations of dapdiamide d. the identity of interactions in selected conformers was studied using atom in molecule ap...

The decoupled sites representation (DSR) is a theoretical instrument which allows to regard complex pH titration curves of biomolecules with several interacting proton binding sites as composition of isolated, non-interacting sites, each with a standard Henderson-Hasselbalch titration curve. In this work, we present the mathematical framework in which the DSR is embedded and give mathematical p...

Although the free energy perturbation approach is a rigorous method for estimating the relative binding free energy between an enzyme and its inhibitors, it is computationally expensive. This paper examines the accuracy at different levels of approximations, following the series expansion of free energy derived by Aqvist et al. Level-0 calculates only the enzyme-inhibitor interaction energy at ...

In the Unitary Correlation Operator Method (UCOM) the short-range central and tensor correlations induced by the nuclear interaction are treated explicitly by a unitary transformation. This method is employed to transform the Argonne V18 potential into a phase-shift equivalent correlated interaction VUCOM which is used for the following calculations [1]. Previous investigations of ground states...

Accurate MP2 and CCSD(T) complete basis set (CBS) interaction energy curves (14 points for each curve) have been obtained for 20 of the dimers reported in the S22 set and analytical Morse curves have been fitted that can be used in developing updated density functional theory (DFT) and force field models. The magnitude and the effect of the basis set superposition error (BSSE) were carefully in...

We describe the quantitative [2 + 2] photocycloaddition of crystalline trans-2,4-dichloro-6-styrylpyrimidine to produce the corresponding htt r-ctt cyclobutane dimer, and we present (1)H NMR analysis of the photolysis of this and six other mono-, di-, and triazastilbenes in solid and solution states. Density functional (M06-2X) and correlated ab initio (MP2) calculations were used to obtain int...

We investigate the effect of uniaxial stress on InGaAs quantum dots in a charge tunable device. Using Coulomb blockade and photoluminescence, we observe that significant tuning of single particle energies (≈-0.22 meV/MPa) leads to variable tuning of exciton energies (+18 to -0.9 μeV/MPa) under tensile stress. Modest tuning of the permanent dipole, Coulomb interaction and fine-structure splittin...

Large biomolecules-proteins and nucleic acids-are composed of building blocks which define their identity, properties and binding capabilities. In order to shed light on the energetic side of interactions of amino acids between themselves and with deoxyribonucleotides, we present the Amino Acid Interaction web server (http://bioinfo.uochb.cas.cz/INTAA/). INTAA offers the calculation of the resi...