to improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. a two-layered oniom becke3- lyp: uff calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the pca-peg-pca copolymers. the interaction enthalpies and the gibbs free energies between acetamide ...

To improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. A two-layered ONIOM Becke3- LYP: UFF calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the PCA-PEG-PCA copolymers. The Interaction enthalpies and the Gibbs free energies between acetamide ...

in this paper, using monte carlo fortran code, we have obtained the binding energies for three different systems of diquark–antidiquark in distances from 0.01 to 15 nm. in [0.1 - 15] nm interval, we made use of coulomb potential because in this interval, strong interaction is negligible. we have compared the binding energies of the systems with one another. the results of these comparisons were...

In the present work, the sensitivity to the moisture (hygroscopisity) is studied for 3,4-dinitropyrazole (DNP) as a famous energetic molecule. All of the DNP-H2O complex systems (1-3) as well as individual molecules were optimized and bond lengths, bond angles, dihedral angles, charge transfer and stability via NBO analysis, corrected interaction energies with ZPE + BSSE and hydrogen bonds anal...

In this paper, using Monte Carlo Fortran code, we have obtained the binding energies for three different systems of diquark–antidiquark in distances from 0.01 to 15 nm. In [0.1 - 15] nm interval, we made use of Coulomb potential because in this interval, strong interaction is negligible. We have compared the binding energies of the systems with one another. The results of these comparisons...

The complexes between C20 and C2 X4 , C2 X2 (X = H, F, Cl, Br) have been studied theoretically at the B3LYP/6-311G (d,p) level. The calculations include the optimized geometries, the interaction energies, aromaticity and thermodynamic. The interaction energies ranging from -60 to -101 kcal/mol and being ordered as: X = F> Cl > Br. Natural bond orbital (NBO) analysis has been performed on all ge...