1. Volume 94, Issue 7, Pages 2443-2451 (April 2008)
A Quantum Mechanic/Molecular Mechanic Study of the Wild-Type and N155S Mutant HIV-1 Integrase Complexed with Diketo Acid 
Cláudio Nahum Alves, Sergio Martí, Raquel Castillo, Juan Andrés, Vicent Moliner, Iñaki Tuñón, Estanislao Silla 
Biophysical Journal 
Volume 94, Issue 7, Pages (April 2008)
DOI: /biophysj
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2. Figure 1
Overall view of wild-type HIV-1 IN complexed with a DKA (in ball and sticks, top) and the full molecular system solvated in a cubic box of 80Å side (bottom).
Biophysical Journal  , DOI: ( /biophysj )
Copyright © 2008 The Biophysical Society Terms and Conditions

3. Figure 2
Representation of the most important interactions between the wild-type HIV-1 IN (a) and its N155S mutant (b), both complexed with a DKA, obtained by means of the B3LYP (6-31G*)/MM method. Ball and stick representation corresponds to the QM region, and the licorice represents the MM residues and water molecules.
Biophysical Journal  , DOI: ( /biophysj )
Copyright © 2008 The Biophysical Society Terms and Conditions

4. Figure 3
Contributions of individual amino acid residues to inhibitor binding (in kJ mol−1) of the wild-type HIV-1 IN (a), its N155S mutant (b), and interaction energy differences between both (c) obtained by means of the B3LYP(6-31G*)/MM method. “Water” refers to the effect of all the water molecules in the active site.
Biophysical Journal  , DOI: ( /biophysj )
Copyright © 2008 The Biophysical Society Terms and Conditions

5. Figure 4
MEPs derived from B3LYP(6-31G*)/MM calculations for the inhibitor in HIV-1 IN and its N155S mutant. The increase of negative charges goes from positive (light gray) to negative (black).
Biophysical Journal  , DOI: ( /biophysj )
Copyright © 2008 The Biophysical Society Terms and Conditions

6. Scheme 1 Structure of the DKA-containing HIV-1 IN inhibitor.
Biophysical Journal  , DOI: ( /biophysj )
Copyright © 2008 The Biophysical Society Terms and Conditions