Fig. 5
From: The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)
Binding energy calculations for human and mouse PD-1/PD-L1 complexes. a The total binding energy and the energy components were calculated by MM-PBSA module. Human PD-1/PD-L1 had a stronger binding energy than mouse model. Eele: Electrostatic energy; Evdw: Energy from von del Waal interactions; EPB: Energy from polar solvent effect; ESA:Energy from non polar solvent effect and ΔGbind: The binding energy between PD-1 and PD-L1 in the complexes. b The decomposition of the binding energies into each residues (human) and c The decomposition of the binding energies into each residues (mouse). Those individual residues in mouse model had averagely 3 fold higher values in contributing to binding energy than that in human PD-1 model