Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity

Julocrotine, N-(2,6-dioxo-l-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X-ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6-311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data. (C) 2007 Wiley Periodicals, Inc.

A tool for standardized collector performance calculations including PVT

A tool for standardized calculation of solar collector performance has been developed in cooperation between SP Technical Research Institute of Sweden, DTU Denmark and SERC Dalarna University. The tool is designed to calculate the annual performance of solar collectors at representative locations in Europe. The collector parameters used as input in the tool are compiled from tests according to EN12975, without any intermediate conversions. The main target group for this tool is test institutes and certification bodies that are intended to use it for conversion of collector model parameters (derived from performance tests) into a more user friendly quantity: the annual energy output. The energy output presented in the tool is expressed as kWh per collector module. A simplified treatment of performance for PVT collectors is added based on the assumption that the thermal part of the PVT collector can be tested and modeled as a thermal collector, when the PV electric part is active with an MPP tracker in operation. The thermal collector parameters from this operation mode are used for the PVT calculations. © 2012 The Authors.

NH3+N2O3 reaction. High level calculations

We have undertaken a comprehensive study of the NH3 + N2O3 reaction in gas phase. Total energies of reactants, intermediates, transition states, and products have been calculated at CBS-QB3 level of theory. The corresponding BSSE analysis were performed at the highest level of theory, i.e. MP2 using the complete basis set (CBS) extrapolation at CBS-QB3 optimized geometries. A detailed mechanism was proposed for 2NH(3) - N2O3 -> 2N(2) - 3H(2)O with Delta H-r= - 170.08 kcal/mol N-2. (c) 2005 Elsevier B.V. All rights reserved.

Structure of acetone and dimethyl sulfoxide from Monte Carlo simulations and MM2 calculations

The structure of acetone and dimethyl sulfoxide in the liquid phase is investigated using Monte Carlo simulations and MM2 calculations. The principal site - site correlations and degree of structure in both liquids have been investigated. The results showed that dimethyl sulfoxide is more structured than acetone. At short distances the dipoles of neighboring molecules are found to be in antiparallel configurations, but further apart the molecules tend to be aligned predominantly as head to tail. In both liquids there is evidence of strong methyl - oxygen interaction, important to the structure of the liquids. The contacts suggest weak hydrogen bonds between methyl hydrogen and oxygen.

Bronsted Acid Catalyzed Morita-Baylis-Hillman Reaction: A New Mechanistic View for Thioureas Revealed by ESI-MS(/MS) Monitoring and DFT Calculations

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Long- and medium-range components of the nuclear force in quark-model based calculations

Quark-model descriptions of the nucleon-nucleon interaction contain two main ingredients, a quark-exchange mechanism for the short-range repulsion and meson exchanges for the medium- and long-range parts of the interaction. We point out the special role played by higher partial waves, and in particular the (1)F(3), as a very sensitive probe for the meson-exchange pan employed in these interaction models. In particular, we show that the presently available models fail to provide a reasonable description of higher partial waves and indicate the reasons for this shortcoming.

Close-coupling calculations of positronium formation in positron-helium scattering

Positronium (Ps) formation in positron-helium scattering has been investigated in different partial waves at medium energies including the Ore gap region using the close-coupling approximation with realistic wavefunctions for the following states: He(1s1s), He(1s2s), He(1s2p), He(1s3s), He(1s3p), Ps(ls), Ps(2s), Ps(2p). Calculations are reported of rearrangement cross sections to Ps(ls), Ps(2s) and Ps(2p) states for incident positron energies up to 200 eV. The present partial cross sections are in good agreement with experimental results and a variational calculation in the Ore gap region.

Close-coupling calculations of elastic and inelastic positron-helium scattering

Elastic and inelastic positron-helium scattering have been investigated in different partial waves at medium energies using the close-coupling approximation with realistic wavefunctions employing the following states: He(1s1s), He(1s2s), He(1s2p), He(1s3s), He(1s3p), Ps(1s), Ps(2s) and Ps(2p). All excitations of the helium atom are in the spin-singlet electronic state. Calculations are reported of cross sections to He(1s1s), He(1s2s), and He(1s2p) transitions for incident positron energies up to 200 eV. These cross sections are in good agreement with experimental results.

The interaction between atoms of Au and Cu with clean Si(111) surface: A study combining synchrotron radiation grazing incidence X-ray fluorescence analysis and theoretical calculations

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Synthesis, characterization, thermal studies, and DFT calculations on Pd(II) complexes containing N-methylbenzylamine

This work describes the synthesis, characterization, and the thermal behavior investigation of four palladium(II) complexes with general formulae [PdX(2)(mba)(2)], in which mba = N-methylbenzylamine and X = OAc(-) (1), Cl(-) (2), Br(-) (3) or I(-) (4). The complexes were characterized by elemental analysis, infrared vibrational spectroscopy, and (1)H nuclear magnetic resonance. The stoichiometry of the complexes was established by means of elemental analysis and thermogravimetry (TG). TG/DTA curves showed that the thermodecomposition of the four complexes occurred in 3-4 steps, leading to metallic palladium as final residue. The palladium content found in all curves was in agreement with the mass percentages calculated for the complexes. The following thermal stability sequence was found: 3 > 2 > 4 > 1. The geometry optimization of 1, 2, 3, and 4, calculated using the DFT/B3LYP method, yielded a slightly distorted square planar environment around the Pd(II) ion made by two anionic groups and two nitrogen atoms from the mba ligand (N1 and N2), in a trans-relationship.

Absolute configuration reassignment of two chromanes from Peperomia obtusifolia (Piperaceae) using VCD and DFT calculations

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Temperature-dependent vortex motion in a square mesoscopic superconducting cylinder: Ginzburg-Landau calculations

In this work we investigate the dynamics of vortices in a square mesoscopic superconductor. As time evolves we show how the vortices are nucleated into the sample to form a multivortex, single vortex, and giant vortex states. We illustrate how the vortices move around at the transition fields before they accommodate into an equilibrium configuration. We also calculate the magnetization and the free energy as functions of the applied magnetic field for several values of temperature. In addition, we evaluate the upper critical field.

Monte Carlo and modified Tanford-Kirkwood results for macromolecular electrostatics calculations

The understanding of electrostatic interactions is an essential aspect of the complex correlation between structure and function of biological macromolecules. It is also important in protein engineering and design. Theoretical studies of such interactions are predominantly done within the framework of Debye-Huckel theory. A classical example is the Tanford-Kirkwood (TK) model. Besides other limitations, this model assumes an infinitesimally small macromolecule concentration. By comparison to Monte Carlo (MC) simulations, it is shown that TK predictions for the shifts in ion binding constants upon addition of salt become less reliable even at moderately macromolecular concentrations. A simple modification based on colloidal literature is suggested to the TK scheme. The modified TK models suggested here satisfactorily predict MC and experimental shifts in the calcium binding constant as a function of protein concentration for the calbindin D-9k mutant and calmodulin.

A combined wavelet-element free Galerkin method for numerical calculations of electromagnetic fields

A combined wavelet-element free Galerkin (EFG) method is proposed for solving electromagnetic EM) field problems. The bridging scales are used to preserve the consistency and linear independence properties of the entire bases. A detailed description of the development of the discrete model and its numerical implementations is given to facilitate the reader to. understand the proposed algorithm. A numerical example to validate the proposed method is also reported.