Improved scFv Anti-HIV-1 p17 Binding Affinity Guided from the Theoretical Calculation of Pairwise Decomposition Energies and Computational Alanine Scanning
Figure 3
Decomposition energy of amino acids in the CDRs from 2 ns simulations with series of peptides 17.1, 17.3, 17.7, 17.8, and 17.9 for wild and mutant (M100G) type scFv anti-p17: (a) ; (b) ; (c) ; (d) . A total of 500 snapshots were collected at 1 ps intervals from the last 500 ps of 2 ns MD for binding free energy analysis.