Phase behavior and electron transfer properties of ferrocenyl cholesteryl N-formanidoformamide gelator: a computational study

Abstract

Molecular dynamics (MD) simulations were carried out to investigate the conformations of a ferrocenyl cholesteryl N-formanidoformamide (Fc-LS) gelator in methanol and 1-pentanol. Our results showed that Fc-LS molecules form a gel in 1-pentanol, but not in methanol. In the Fc-LS/ methanol system, Fc-LS molecules aggregated into clusters stabilized by intermolecular hydrogen bonds. In the Fc-LS/ 1-pentanol system, the Fc-LS molecules dispersed uniformly in the solvent; in addition, the solvent molecules gathered around the Fc-LS molecules. Calculation of diffusion coefficients showed that the Fc-LS/1-pentanol system behaves like a gel over a wide range of temperatures, while the Fc-LS/ methanol system behaves more like a liquid. Charge-transfer properties of the Fc-LS/methanol and Fc-LS/1-pentanol systems were also investigated by quantum mechanical (QM) calculations. The results indicated that the electron transfer integrals of the Fc-LS/1-pentanol system are larger than those of the Fc-LS/methanol system. This suggests that the former is a favorable system for electron transport. Finally, our study demonstrated that the combination of MD and QM represents an effective approach to investigate conductive-gel systems.

Computational Investigation into the Interactions of Traditional Chinese Medicine Molecules of WenQingYin with GluR2

“…Computer simulation methods have been widely applied in studying various systems [ 30 , 31 , 32 , 33 ], especially the process of protein folding/unfolding [ 34 ], protein docking [ 35 ], and protein conformation [ 36 ]. Additionally, molecular dynamics (MD) simulation is rapidly becoming a standard tool in studying the structure and dynamics of proteins.…”