Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QMMM Calculations by Jin Wen Meifang Zhu Leticia González

Author:Jin Wen, Meifang Zhu, Leticia González
Format: pdf
Tags: Molecular motors convert light and thermal energies into mechanical work, offering good opportunities to design novel molecular devices. Among them, molecular motors alternate a photoisomerization and a thermal helix inversion to achieve unidirectional rotation. The rotational speed is limited by the helix inversion step, which in turn is governed by a barrier in the electronic ground state. In this work, we systematically study the solvation effect on the thermal process of selected molecular motors, comparing reaction barriers obtained from both density functional theory (DFT) in the isolated system and umbrella sampling within a hybrid quantum mechanics/molecular mechanics (QM/MM) model in solution. We find more prominent solvation effects on those molecular motors with larger dipole moments. The results could provide insight into how to functionalize molecular motors to speed up their rotation., helix inversion; transition state; density functional theory; Gibbs free energy; QM/MM; molecular dynamics; umbrella sampling; radial distribution function


Download

Copyright Disclaimer:
This site does not store any files on its server. We only index and link to content provided by other sites. Please contact the content providers to delete copyright contents if any and email us, we'll remove relevant links or contents immediately.