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Quantum mechanical and hybrid QM/QM′ ONIOM methodology have been applied to investigate the structure and molecular interactions between DB08446 and the binding site of HIV-1 RT. The binding energy calculated using the ONIOM2(M06-2X-D3/6-311 + G(2df,2p):PM6) method is − 369.43 kJ/mol, demonstrating that DB08446 can strongly bind to HIV-1 RT. The pairwise interaction energy analysis at the M06-2X-D3/6-311...
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