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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
Understanding the different activities of highly promiscuous MbtI by computational methods.
Ferrer S, Martí S, Moliner V, Tuñón I, Bertrán J. Ferrer S, et al. Phys Chem Chem Phys. 2012 Mar 14;14(10):3482-9. doi: 10.1039/c2cp23149b. Epub 2012 Feb 3. Phys Chem Chem Phys. 2012. PMID: 22307014
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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