human immunodeficiency virus (hiv) infection is the major problem in the world. nowadays, new anti-retroviral drugs are extracted from medicinal plants, make an important role to supersede synthetic drugs with different side effects. in this study, we studied the salix aegyptiaca l extract, iranian herb, as an anti-hiv drug with anti-retroviral effects. we used a single cycle replicable (scr) h...

The structural properties of a new cyclic phosphor amide have been investigated in three methods and four basis sets and results have been compared with experimental data by spss. The best level for this type compound is HF/6-31++G** and with considering to this result, at this level, hyper chem input as initial geometry have been evaluated.

the structural properties of a new cyclic phosphor amide have been investigated in three methods and four basis sets and results have been compared with experimental data by spss. the best level for this type compound is hf/6-31++g** and with considering to this result, at this level, hyper chem input as initial geometry have been evaluated.

In this study, geometrical optimizations of Clonidine Drug were carried out with the HF/6-31g basissets .Then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150A. Weuse chem Office software and hyper chem at the end data will be presented as tables and Figs.Simulation was done in MM+, AMBER and OPLS force fields by Monte Carlo method. Threeimportant energy par...

in this study, geometrical optimizations of clonidine drug were carried out with the hf/6-31g basissets .then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150a. weuse chem office software and hyper chem at the end data will be presented as tables and figs.simulation was done in mm+, amber and opls force fields by monte carlo method. threeimportant energy par...

Human immunodeficiency virus (HIV) infection is the major problem in the world. Nowadays, new anti-retroviral drugs are extracted from medicinal plants, make an important role to supersede synthetic drugs with different side effects. In this study, we studied the Salix aegyptiaca L extract, Iranian herb, as an anti-HIV drug with anti-retroviral effects. We used a single cycle replicable (SCR) H...

A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...

By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e., the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly corre...