Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations
Abstract
:1. Introduction
2. Computational Methods
2.1. Quantum Chemical Calculations
2.2. Molecular Dynamics Simulations
2.3. QM/MM Calculations
3. Results and Discussion
3.1. Helix Inversion in the Gas Phase
3.2. Helix Inversion in Solution
3.2.1. Dihedral Angle Distributions
3.2.2. Solvent Distributions
3.2.3. Inversion Reaction Paths
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
DFT | Density Functional Theory |
QM/MM | Quantum Mechanics/Molecular Mechanics |
US | Umbrella Sampling |
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Wen, J.; Zhu, M.; González, L. Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations. Chemistry 2022, 4, 185-195. https://doi.org/10.3390/chemistry4010016
Wen J, Zhu M, González L. Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations. Chemistry. 2022; 4(1):185-195. https://doi.org/10.3390/chemistry4010016
Chicago/Turabian StyleWen, Jin, Meifang Zhu, and Leticia González. 2022. "Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations" Chemistry 4, no. 1: 185-195. https://doi.org/10.3390/chemistry4010016