Density functional theory (DFT-D) and semi-empirical (PM3-D) methods having an added dispersion correction have been used to study stabilising carbohydrate-aromatic and amino acid-aromatic interactions. The interaction energy for three simple sugars in different conformations with benzene, all give interaction energies close to 5 kcal mol(-1). Our original parameterization of PM3 (PM3-D) seriou...

At the Pm3 locus in hexaploid wheat (Triticum aestivum), 10 alleles conferring race-specific resistance to powdery mildew (Blumeria graminis f. sp. tritici) are known. A cluster of genes encoding coiled-coil-nucleotide-binding site-leucine-rich repeat proteins spans the Pm3 locus on wheat chromosome 1A, and one member of this gene family has recently been identified as the Pm3b resistance gene....

the results of mndo, am1 and pm3 semi-empirical calculations and hf/6-31g*, mp/6-31g*, mp2/6-311+g**, and b3lyp/6-311g** and qcisd/6-31g* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (z,z,z)-cycloocta-1,3,5-triene indicate that all methods, except pm3, predict wrong ordering of the conformations.

In this work we propose the synthesis of thiazolidine and bisthiazolidine derivatives, and the structure of these compounds were studied using elemental analysis, IR, H-NMR and C-NMR spectroscopy. Tautomeric properties and conformations were investigated by semi-empirical AM1, MNDO and PM3, and ab initio calculations to illustrate the conformational analysis. All calculations lead to the same r...

Indole-3-carbinol (I3C) is a plant compound derived from glucosinolates, found in cruciferous vegetables. Researchers have indicated that I3C shows great promise as a cancer preventative and hormone-balancing agent. HyperChem 7.5 software was used for quantum mechanical calculations. The geometry optimization was carried out using Ab Initio method. QSAR parameters were generated with semi empir...


 The standard heat of formation (ΔHof) and binding energy (ΔEb) for the free compound their derivatives are calculated by using PM3 method at 273K Hyperchem.-8.07 program. is more stable than derivatives. furthermore to investigate reactive site molecules electrostatic potential measured pm3 used evaluate vibrational spectra derivatives, frequencies obtained approximately agreed with thos...