A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data
Abstract
:1. Introduction
2. Results
2.1. Background
2.2. Analysis of the MD Simulations and Comparison of Simulated vs. Experimental Dynamics
3. Discussion
4. Methods
4.1. Molecular Dynamics Simulations
4.2. Order Parameters
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Zinc-Fingers | Pearson Coefficient for NBFF | Pearson Coefficient for ZAFF |
---|---|---|
2NAX | 0.82 | 0.89 |
5JPX | 0.68 | 0.69 |
2JOX | 0.77 | n.a. |
2L7X | 0.79 | 0.84 |
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Bazayeva, M.; Giachetti, A.; Pagliai, M.; Rosato, A. A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data. Int. J. Mol. Sci. 2023, 24, 5440. https://doi.org/10.3390/ijms24065440
Bazayeva M, Giachetti A, Pagliai M, Rosato A. A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data. International Journal of Molecular Sciences. 2023; 24(6):5440. https://doi.org/10.3390/ijms24065440
Chicago/Turabian StyleBazayeva, Milana, Andrea Giachetti, Marco Pagliai, and Antonio Rosato. 2023. "A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data" International Journal of Molecular Sciences 24, no. 6: 5440. https://doi.org/10.3390/ijms24065440