Output files from tauRAMD simulations for the dissociation of ligands from T4 lysozyme mutants
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The zip files contain the output files generated by tauRAMD to simulate the dissociation of ligands from T4 lysozyme (T4L) mutants. Directories: bnz-l99a-ph5: benzene bound to T4L L99A; simulations at 20 °C<br> bnz-l99a-ph5-t10: benzene bound to T4L L99A; simulations at 10 °C<br> bnz-l99a-ph5-t30: benzene bound to T4L L99A; simulations at 30 °C<br> bnz-m102a-ph5: benzene bound to T4L M102A<br> bnz-f104a-ph5: benzene bound to T4L F104A<br> ind-l99a-ph5: indole bound to T4L L99A Further details about the method can be found in the publication "Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations" (doi: https://doi.org/10.1016/j.crstbi.2021.04.001).
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Zenodo创建时间：
2022-01-17
