Loop Evolutionary Patterns Shape Catalytic Efficiency of TRI101/201 for Trichothecenes: Insights into Protein-Substrate Interactions

Topology, parameter and structure files of the i) Conventional Molecular Dynamics (CMD) simulation of FgTRI101 with DON and FoTRI201 with DON, ii) Steered Molecular dynamics (SMD) simulations of FgTRI101 with DON and FoTRI201 with DON and iii) Conventional Molecular Dynamics (CMD) simulation of FgTRI101 with DON and FoTRI201 with DON and acetyl CoA. An explanatory document (workflow.txt) for guiding the reproduction of this experiment is also attached to this folder.