Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir
Abstract
:1. Introduction
2. Results and Discussion
2.1. Conformational Search
2.2. Gibbs Free Energy Guided CSP
3. Methods
3.1. Potential Energy Surface (PES) Scan
3.2. MOLPAK Global Search of Structures
3.3. Calculation of Gibbs Free Energy Parallel Execution Program
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Han, Y.; Luo, H.; Lu, Q.; Liu, Z.; Liu, J.; Zhang, J.; Wei, Z.; Li, J. Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir. Molecules 2021, 26, 7178. https://doi.org/10.3390/molecules26237178
Han Y, Luo H, Lu Q, Liu Z, Liu J, Zhang J, Wei Z, Li J. Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir. Molecules. 2021; 26(23):7178. https://doi.org/10.3390/molecules26237178
Chicago/Turabian StyleHan, Yanqiang, Hongyuan Luo, Qianqian Lu, Zeying Liu, Jinyun Liu, Jiarui Zhang, Zhiyun Wei, and Jinjin Li. 2021. "Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir" Molecules 26, no. 23: 7178. https://doi.org/10.3390/molecules26237178