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Theoretical studies of HIV-1 reverse transcriptase inhibition.
Świderek K, Martí S, Moliner V. Świderek K, et al. Phys Chem Chem Phys. 2012 Sep 28;14(36):12614-24. doi: 10.1039/c2cp40953d. Epub 2012 Jul 23. Phys Chem Chem Phys. 2012. PMID: 22820901
A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline.
Lameira J, Alves CN, Moliner V, Martí S, Kanaan N, Tuñón I. Lameira J, et al. J Phys Chem B. 2008 Nov 13;112(45):14260-6. doi: 10.1021/jp804626j. Epub 2008 Oct 22. J Phys Chem B. 2008. PMID: 18939790
Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.
Ferrer S, Ruiz-Pernía J, Martí S, Moliner V, Tuñón I, Bertrán J, Andrés J. Ferrer S, et al. Adv Protein Chem Struct Biol. 2011;85:81-142. doi: 10.1016/B978-0-12-386485-7.00003-X. Adv Protein Chem Struct Biol. 2011. PMID: 21920322 Review.
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