The structural and energetic properties of native and oxidized telomeric complexes were defined by means of molecular dynamic (MD) simulations. As a starting point, the experimental conformation of B-DNA d(GpTpTpApGpGpGpTpTpApGpGpG) oligomer bound to human protein telomeric repeat binding factor 1 (TRF1) was used. The influence on the stability of the telomeric complex of the presence of 8-oxog...

Comparison of crystallized MHC class II*peptide complexes has revealed that, in addition to pocket interactions involving the peptide side chains, peptide binding to MHC class II molecules is characterized by a series of hydrogen bonds between genetically conserved amino acid residues in the class II molecule and the main chain of the peptide. Many class II*peptide structures have two sets of s...

Consecutive adsorption of ethylene molecules on different nanoclusters as representatives of the active sites of NiMCM-41 catalyst was investigated with respect to structural, topological, and energetic properties at the B3LYP/6-311+G* and M06/Def2-TZVP levels of theory. The dimeric adsorption of the ethylene molecules was found to be exothermic on all sites (adsorption enthalpies ranging from ...

The binding properties of 1,ω-bisbenzimidazolyl derivatives with cucurbit[6]uril (Q[6]) and cyclohexanocucurbit[6]uril (Cy6Q[6]) host, for 1:1 stoichiometry, have been studied using density functional theory. distance between the two benimidazole acidic hydrogen’s along flexible butyl spacer group play a vital role in complexation host. energetic analysis exhibits strong ability guests Q[6] tha...

New lead-free primary explosives are needed for safe future ignition and initiation applications. Especially, by low-energy laser irradiation has been demonstrated to be a valuable method. For this technology, with safer sensitivities needed. In order adjust the desired properties of neat explosives, we follow concept “energetic coordination compounds” (ECC) in which ligand significantly alters...