Advanced Molecular Dynamics Approaches to Model a Tertiary Complex APRIL/TACI with Long Glycosaminoglycans
Abstract
:1. Introduction
2. Materials and Methods
2.1. Structures
2.2. Molecular Docking
2.3. Molecular Dynamics
2.4. Binding Free Energy Calculations
3. Results and Discussion
3.1. Docking Heparin dp24 to APRIL–BCMA and APRIL–TACI Complexes Using Autodock3
3.2. Docking Heparin dp24 and dp48 to APRIL–BCMA and APRIL–TACI Complexes Using RS-REMD
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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Marcisz, M.; Maszota-Zieleniak, M.; Huard, B.; Samsonov, S.A. Advanced Molecular Dynamics Approaches to Model a Tertiary Complex APRIL/TACI with Long Glycosaminoglycans. Biomolecules 2021, 11, 1349. https://doi.org/10.3390/biom11091349
Marcisz M, Maszota-Zieleniak M, Huard B, Samsonov SA. Advanced Molecular Dynamics Approaches to Model a Tertiary Complex APRIL/TACI with Long Glycosaminoglycans. Biomolecules. 2021; 11(9):1349. https://doi.org/10.3390/biom11091349
Chicago/Turabian StyleMarcisz, Mateusz, Martyna Maszota-Zieleniak, Bertrand Huard, and Sergey A. Samsonov. 2021. "Advanced Molecular Dynamics Approaches to Model a Tertiary Complex APRIL/TACI with Long Glycosaminoglycans" Biomolecules 11, no. 9: 1349. https://doi.org/10.3390/biom11091349