Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations

Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations

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 th...

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Bibliographic Details
Main Authors: Jin Wen, Meifang Zhu, Leticia González
Format: Article
Language:English
Published: MDPI AG 2022-03-01
Series:Chemistry
Subjects:
helix inversion
transition state
density functional theory
Gibbs free energy
QM/MM
molecular dynamics
Online Access:https://www.mdpi.com/2624-8549/4/1/16

Internet

https://www.mdpi.com/2624-8549/4/1/16

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