Data for journal article: "Relative Binding Free Energy Calculations in RNA-Ligand Design – A case Study using Thermodynamic Integration with the PreQ1 and Guanine Riboswitches "
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资源简介：
Structure, topology, parameter files; configuration files and analysis scripts for TI and MM-PBSA/GBSA calculations using TIES, NAMD, AmberTools with the preQ1- and G-riboswitches.
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Zenodo创建时间：
2026-08-14
