Testing the Simplified Molecular Dynamics Approach to Improve the Reproduction of ECD Spectra and Monitor Aggregation †
Abstract
:1. Introduction
2. Results and Discussion
3. Materials and Methods
3.1. General Procedures
3.2. Computational Section
3.2.1. MD Simulations
3.2.2. Analysis
3.2.3. ECD Calculations
3.2.4. Docking and Solute–Solvent Complex Calculations
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Mándi, A.; Rimóczi, A.; Vasas, A.; Hohmann, J.; Swamy, M.M.M.; Monde, K.; Barta, R.A.; Kicsák, M.; Komáromi, I.; Fehér, K.; et al. Testing the Simplified Molecular Dynamics Approach to Improve the Reproduction of ECD Spectra and Monitor Aggregation. Int. J. Mol. Sci. 2024, 25, 6453. https://doi.org/10.3390/ijms25126453
Mándi A, Rimóczi A, Vasas A, Hohmann J, Swamy MMM, Monde K, Barta RA, Kicsák M, Komáromi I, Fehér K, et al. Testing the Simplified Molecular Dynamics Approach to Improve the Reproduction of ECD Spectra and Monitor Aggregation. International Journal of Molecular Sciences. 2024; 25(12):6453. https://doi.org/10.3390/ijms25126453
Chicago/Turabian StyleMándi, Attila, Aliz Rimóczi, Andrea Vasas, Judit Hohmann, Mahadeva M. M. Swamy, Kenji Monde, Roland A. Barta, Máté Kicsák, István Komáromi, Krisztina Fehér, and et al. 2024. "Testing the Simplified Molecular Dynamics Approach to Improve the Reproduction of ECD Spectra and Monitor Aggregation" International Journal of Molecular Sciences 25, no. 12: 6453. https://doi.org/10.3390/ijms25126453