Output files from tauRAMD simulations for the dissociation of ligands from T4 lysozyme mutants

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
bnz-l99a-ph5-t10: benzene bound to T4L L99A; simulations at 10 °C
bnz-l99a-ph5-t30: benzene bound to T4L L99A; simulations at 30 °C
bnz-m102a-ph5: benzene bound to T4L M102A
bnz-f104a-ph5: benzene bound to T4L F104A
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).