Fig. 3: Martini3-IDP performance in IDP-ligand systems.
From: Martini3-IDP: improved Martini 3 force field for disordered proteins
Per-residue contact frequency between IDP and small molecule ligands in A Asyn B p53 TAD and C AR NTD systems. Contact frequency was calculated as the fraction of contact state during simulations. Illustrative MD snapshots of IDP-ligand binding in p53 TAD and AR NTD systems are shown as insets. Residues are color-coded white for apolar, green for uncharged polar, red for anionic, and blue for cationic. Small molecule ligands are colored cyan. Key residues during binding are red-colored in the protein sequence.
