An investigation of the structure and drug release mechanism of a drug delivery system is proposed on the basis of semi-empirical and ab initio computations in vacuum stage. Cis-aconityl linkage is used to improve the interaction between an anti-cancer agent, doxorubicin, and a glycol chitosan biopolymer. It has been found that the doxorubicin-conjugated glycol chitosan carrier has more stabili...

In this paper we report the geometries and properties of 40 structural isomers located on the MP2/6-311++G** PES of the carbonic acid dimer. All six possible combinations of carbonic acid monomers were considered. The dimers are divided into six geometrical motifs. Our data suggests that combinations of anti-anti monomers do not necessarily lead to larger stabilization energies in the formation...

Most proteins perform their function in aqueous solution. The interactions with water determine the stability of proteins and the desolvation costs of ligand binding or membrane insertion. However, because of experimental restrictions, absolute solvation free energies of proteins or amino acids are not available. Instead, solvation free energies are estimated based on side chain analog data. Th...