Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method

Water molecules play a crucial role in protein–ligand binding, and many tools exist that aim to predict the position and relative energies of these important, but challenging participants of biomolecular recognition. The available tools are, in general, capable of predicting the location of water molecules. However, predicting the effects of their displacement is still very challenging. In this work, a linear-scaling quantum mechanics-based approach was used to assess water network energetics and the changes in network stability upon ligand structural modifications. This approach offers a valuable way to improve understanding of SAR data and help guide compound design.

An analysis of luminous mechanism of rare earth hybrid complex with Ce3+ ion by the DV-Xα method

In recent years, rare earth compounds with Ce3+ ion have reported as light-emitting materials due to photoluminescence. But Ce3+ ion luminous mechanism has not yet particularly reported until now on account of disparate ligands. In this report, results of study manifested it would possible make complicated, which coordinated by ligands upon π conjugation. In this study, several fluorescent compounds as well as non-fluorescent compounds have synthesized by solution method, which coordinated by common organic ligands with π conjugation, such as acetylacetonato(acac), oxalate(ox), 2,2′-bipyridine(bpy), 1,10-phenanthroline(phen). It have been made clear about Luminous mechanism by means of experimentation compare to molecular orbital method.

The Study of Y-Aromaticity. IV. Tridentenes with Irregular Arm Lengths

To increase the number of synthetic targets having Y-aromaticity, we proposed (<i>n, l, m</i>)-tridentenes, in which the lengths of the three linear conjugated systems, extending from the central atom of the Y-shaped structure of n-tridentene were made irregular. The calculation results obtained using the semiempirical molecular orbital method suggested the existence of a compound that is energetically stabilized and 43 compounds with expectable kinetic stability.

The Study of Y-Aromaticity. IV. Tridentenes with Irregular Arm Lengths

To increase the number of synthetic targets having Y-aromaticity, we proposed (<i>n, l, m</i>)-tridentenes, in which the lengths of the three linear conjugated systems, extending from the central atom of the Y-shaped structure of n-tridentene were made irregular. The calculation results obtained using the semiempirical molecular orbital method suggested the existence of a compound that is energetically stabilized and 43 compounds with expectable kinetic stability.