Dataset related to Biophysical Journal Publication: Quantifying the Peripheral Surface Information Entropy from Conformational Ensembles of Globular Protein-Peptide Complexes; Authors: Tyler J. Grear and Donald J. Jacobs

This repository contains the generated data supporting the Biophysical Journal manuscript “Quantifying the Peripheral Surface Information Entropy from Conformational Ensembles of Globular Protein-Peptide Complexes”. It includes HADDOCK3-generated conformational ensembles for the WW/Smad7, PY/RD, MDM2, and PDZ analyses, as well as prepared experimental WW-domain structures used for the 657-microstate meta-ensemble. Repository for Biophysical Journal Grear and Jacobs (2026) manuscript: 1. results_section_1_parameter_conformation_ensembles/ Original HADDOCK3 output trees supporting the WW/Smad7 parameter, peptide-conformation, and PY/RD Step 2 to Step 3 ensemble analyses from Results Section 1. 2. results_section_2_py_rd_cross_fertilization_ensembles/ Original HADDOCK3 output trees supporting the MDM2/PDZ cross-fertilization analyses from Results Section 2. 3. results_section_3_experimental_ww_meta_ensemble/ Experimental WW-domain structure inputs and available result files supporting the PDB meta-ensemble analysis, from Results Section 3.