Dataset for: Molecular trick to reverse SN2 step in a haloalkane dehalogenase

This repository provides publicly available data files used in the study "Molecular trick to reverse SN2 step in a haloalkane dehalogenase", accepted for publication in Chem Catalysis. The dataset includes data for the LinB variants described in the manuscript (LinB-wt, LinB-H272F, LinB-H272N): MDs: Molecular dynamics simulations (MDs), and their respective analysis (RMSD, B-factors, specific distances, dihedral angles, etc.) ASMDs: Adaptive Steered Molecular Dynamics simulations (ASMDs) and the respective PFM profile, for different tunnels, studied with different ligands (substrate and product), simulated in five replicas Kinetics: Rate and equilibrium constants derived from transient kinetic data, and the respective raw data These files support the results and conclusions presented in the manuscript:Toul, M.; Marques, S.M.; Gao, T.; Bernhardova, H.; Vavra, O.; Novakova, V.; Damborsky, J.; Bednar, D.; Prokop, Z.; Marek, M. "Molecular trick to reverse SN2 step in a haloalkane dehalogenase", Chem Catalysis, 2026. (The complete citation will be updated after its publication.)