Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design
Fig 6
The rotameric states of selected rotatable bonds of P4 and C1 in both free and bound states.
(A1), (B1). Selected rotatable bonds of ligand P4 and C1 structures, respectively. (A2), (B2). The dihedral angle distribution from 1000 frames collected during 100-ns MD simulations of P4 and C1, respectively. (A3), (B3). The dihedral angle distribution for distinct energy minima found by M2 calculations of P4 and C1, respectively.