Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullereneC80 cage in order to show the effect of such structural change on the electronic properties of the...

| 5 Abstract Developing high yielding and high quality varieties with broad-spectrum and durable disease resistance is the ultimate goal of crop breeding. Resistance (R) genes encoding proteins with nucleotide-binding site (NBS) and leucine-rich repeat (LRR) domains provide high levels of resistance, but this type of R genes usually only confers resistance to a subset of pathogen races. In addi...

Semi-empirical calculations including an empirical dispersive correction are used to calculate intermolecular interaction energies and structures for a large database containing 156 biologically relevant molecules (hydrogen-bonded DNA base pairs, interstrand base pairs, stacked base pairs and amino acid base pairs) for which MP2 and CCSD(T) complete basis set (CBS) limit estimates of the intera...

Salts of alkaline earth metal cations sequestered in dibenzo-18-crown-6 (Db18c6) and benzo-15crown-5 (B15c5), respectively, with I5−, I7− and I82− as the anions, have been synthesized and their crystal structures determined by single-crystal X-ray diffraction. [Ca(Db18c6)(H2O)3](I5)2(Db18c6)(H2O) (1): monoclinic, P21 (no. 4), a = 1322.1(2), b = 1849.1(2), c = 1344.0(2) pm, β = 114.70(1)◦,V = 29...

Crotamines 1 and 2 differ only at residue 19 (which is Leu in 1, and Ile in 2), but 1 presents a greater myonecrotic activity. PM3 geometry optimizations of fragments of 1 (I17-C18-L19-P20-P21) and 2 (I17-C18-I19-P20-P21) yielded the minimum energy conformations I-a and II-a, respectively. The HF and DFT calculation of chemical properties (atomic charge, orbital population, and MO energy) of I-...

El tratamiento inadecuado de los desechos urbanos en botaderos representa un riesgo ambiental para suelos agrícolas donde sus propiedades edafológicas pueden modificarse. objetivo del estudio fue evaluar la materia orgánica (MO) y el pH suelo agrícola ante botadero Quitasol ciudad Abancay, Apurímac, Perú. Se seleccionó mediante muestreo probabilístico aleatorio, tres puntos (PM1, PM2, PM3) se d...

PM3 is an orthogonally persistent extension of the Modula-3 systems programming language, supporting persistence by reachability from named persistent roots. We describe the design and implementation of the PM3 prototype, and show that its performance is competitive with its nonorthogonal counterparts by direct comparison with the SHORE/C++ language binding to the SHORE object store. Experiment...

Version 9 of the Amber simulation programs includes a new semi-empirical hybrid QM/MM functionality. This includes support for implicit solvent (generalized Born) and for periodic explicit solvent simulations using a newly developed QM/MM implementation of the particle mesh Ewald (PME) method. The code provides sufficiently accurate gradients to run constant energy QM/MM MD simulations for many...