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Patchreenart Saparpakorn, Masato Kobayashi, Supa Hannongbua and Hiromi Nakai Divide-and-conquer-based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor International Journal of Quantum Chemistry 113

Article first published online: 5 JUN 2012 | DOI: 10.1002/qua.24164

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MK-4965 is a promising new drug that inhibits HIV-1 RTs and some of its most important mutants. Better insight into the binding modes of MK-4965 to HIV-1 RTs is obtained using divide-and-conquer based Hartree–Fock (HF) and second-order Møller–Plesset perturbation theory calculations. As they identify the main interaction between the two systems, these calculations offer a useful guide to the design of future, more efficient, HIV-1 RTs inhibitors.

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