Molecular Dynamics Scoring of Protein–Peptide Models Derived from Coarse-Grained Docking
Abstract
:1. Introduction
2. Results and Discussion
2.1. Comparison of MD-Based Scoring with CABS-Dock Scoring
2.2. Substitution of a Protein Receptor with Its Crystal Structure and Its Impact on Scoring Results
3. Materials and Methods
3.1. The CABS-Dock Data Set
3.2. Molecular Dynamics Scoring of Docking Results
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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Zalewski, M.; Kmiecik, S.; Koliński, M. Molecular Dynamics Scoring of Protein–Peptide Models Derived from Coarse-Grained Docking. Molecules 2021, 26, 3293. https://doi.org/10.3390/molecules26113293
Zalewski M, Kmiecik S, Koliński M. Molecular Dynamics Scoring of Protein–Peptide Models Derived from Coarse-Grained Docking. Molecules. 2021; 26(11):3293. https://doi.org/10.3390/molecules26113293
Chicago/Turabian StyleZalewski, Mateusz, Sebastian Kmiecik, and Michał Koliński. 2021. "Molecular Dynamics Scoring of Protein–Peptide Models Derived from Coarse-Grained Docking" Molecules 26, no. 11: 3293. https://doi.org/10.3390/molecules26113293