Beta-turns play an important role in peptide and protein chemistry, biophysics, and bioinformatics. The aim of this research was to study short linear peptides that have a high propensity to form beta-turn structures in solution. In particular, we examined conformational ensembles of beta-turn forming peptides with a general sequence CBz-L-Ala-L-Xaa-Gly-L-Ala-OtBu. These tetrapeptides, APGA, A(...

Only one (trans(O5)-Na[Rh(ED3AP)]?3H2O) of possible two isomers was synthesized and characterized by single crystal X-ray analysis, IR UV?Vis spectroscopy. Computational analysis both performed with three levels theory (B3LYP/TZV, BP86/TZV, OPBE/TZV), which gave consistent results. The more stable isomer total energy ligand field stabilization (LFSE) trans(O5) appeared in synthesis. calculation...

In the accreting Earth and planetesimals, carbon was distributed between a core forming metallic melt, silicate hot, potentially dense atmosphere. Metal melt droplets segregating gravitationally from magma ocean equilibrated near its base. To understand distribution of carbon, partitioning two melts is experimentally investigated at 1.5–6.0 GPa, 1300–2000 °C oxygen fugacities ?0.9 to ?1.9 log u...

Quinolines are aromatic compounds consisting of benzene rings with a pyridine heterocyclic system. In this study, the structure and orbital interactions methyl 5-6 dihydro benzo(h) quinolone-4-carboxylate (MDQC) molecule, which is quinoline derivative, were analyzed. calculation using B3LYP/6-311++g(d,p) level, three conformers found in minimum energy state according to O=C-O-C dihedral angle s...

Nb-containing polyoxometalates (POMs) of the Wells-Dawson class inhibit HIV-1 protease (HIV-1P) by a new mode based on kinetics, binding, and molecular modeling studies. Reaction of alpha(1)-K(9)Li[P(2)W(17)O(61)] or alpha(2)-K(10)[P(2)W(17)O(61)] with aqueous H(2)O(2) solutions of K(7)H[Nb(6)O(19)] followed by treatment with HCl and KCl and then crystallization affords the complexes alpha(1)-K...