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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
O-GlcNAc is present in many intracellular proteins and appears to have a role in the etiology of several diseases including cancer, Alzheimer's disease, and type II diabetes. ...
O-GlcNAc is present in many intracellular proteins and appears to have a role in the etiology of several diseases including cancer, Alzheime …
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.
Identification of neutral/advantageous/deleterious mutation platforms can be exploited to penetrate some of Nature's closely guarded secrets of chemical reactivity. ...
Identification of neutral/advantageous/deleterious mutation platforms can be exploited to penetrate some of Nature's closely guarded …
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