Evolutionary and dynamic constraints converge on a conserved coupling sector in thermally adapted GH1 β-glucosidases

This repository contains the data, scripts, intermediate results, and final analysis outputs associated with the study: [Evolutionary and dynamic constraints converge on a conserved coupling sector in thermally adapted GH1 β-glucosidases] The deposited materials are organized to support reproduction of the principal structural, molecular dynamics, Neural Relational Inference (NRI), network, and coevolutionary analyses reported in the manuscript. Because the complete molecular dynamics dataset exceeds the storage limit of a single Zenodo record, the archived materials are distributed across two linked Zenodo records: 1. Primary data and code record: [10.5281/zenodo.21441624] This record contains the structural models, sequence alignments, coevolutionary data, NRI code and outputs, analysis scripts, processed structural metrics, BsBgl1A molecular dynamics data, and the numerical results underlying the manuscript figures.2. Additional molecular dynamics trajectories record: [10.5281/zenodo.21441686] This record contains the processed molecular dynamics trajectories and associated analysis files for 9UPT and LQBG8. The two records should be cited together when reproducing the complete study.