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Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase

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Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP06050H, Paper
Agnieszka Krzeminska, Katarzyna Swiderek, Piotr Paneth
Understanding of protein-ligands interactions is crucial for rational drug design. Binding isotope effects, BIEs, can provide intimate details of specific interactions between individual atoms of an inhibitor and the binding...
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