Transfer of Status Report
MacroConf – Dataset & Workflows to assess cyclic peptide solution structures
1. Introduction
2. Methods
3. Results
3.1. Dataset of Cyclic Peptides with Solution Structures
3.2. Snakemake Workflow to Perform Simulations & Analysis
3.3. Detailed Analysis of a Natural Cyclic Peptide
3.4. Extended Convergence Checks
3.5. Comparison of Different Methods GaMD/cMD/aMD
3.6. Effect of Different Solvent Parameters
3.7. Comparison of MD vs. Conformer Generators
4. Discussion
5. Future Work
6. Gantt Chart
7. References
Index
