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Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin.
Díaz N, Sordo TL, Merz KM Jr, Suárez D. Díaz N, et al. Among authors: sordo tl. J Am Chem Soc. 2003 Jan 22;125(3):672-84. doi: 10.1021/ja027704o. J Am Chem Soc. 2003. PMID: 12526667
Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: a theoretical study.
Suárez E, Suárez D, Menéndez MI, López R, Sordo TL. Suárez E, et al. Among authors: sordo tl. Chemphyschem. 2006 Nov 13;7(11):2331-8. doi: 10.1002/cphc.200600355. Chemphyschem. 2006. PMID: 17086592
Molecular magnetic properties of heteroporphyrins: a theoretical analysis.
Campomanes P, Menéndez MI, Cárdenas-Jirón GI, Sordo TL. Campomanes P, et al. Among authors: sordo tl. Phys Chem Chem Phys. 2007 Nov 14;9(42):5644-8. doi: 10.1039/b709198b. Epub 2007 Sep 7. Phys Chem Chem Phys. 2007. PMID: 17960251
Rearrangements involving the phenonium ion: a theoretical investigation.
del Río E, Menéndez MI, López R, Sordo TL. del Río E, et al. Among authors: sordo tl. J Am Chem Soc. 2001 May 30;123(21):5064-8. doi: 10.1021/ja0039132. J Am Chem Soc. 2001. PMID: 11457336
Molecular dynamics study of the IIA binding site in human serum albumin: influence of the protonation state of Lys195 and Lys199.
Díaz N, Suárez D, Sordo TL, Merz KM Jr. Díaz N, et al. Among authors: sordo tl. J Med Chem. 2001 Jan 18;44(2):250-60. doi: 10.1021/jm000340v. J Med Chem. 2001. PMID: 11170635
A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: consequences for immunochemistry of penicillins.
Díaz N, Suárez D, Sordo TL, Merz KM Jr. Díaz N, et al. Among authors: sordo tl. J Am Chem Soc. 2001 Aug 8;123(31):7574-83. doi: 10.1021/ja010332j. J Am Chem Soc. 2001. PMID: 11480978
.; Sordo, T. L. J. Am. Chem. Soc. 2000, 122, 6710--6719). The protein environment around Lys199, the 6-acylamino side chain, and the 2-methyl groups of benzylpenicillin were relaxed by carrying out geometry optimizations with a hybrid QM/MM method (PM3/AMBER). ...
.; Sordo, T. L. J. Am. Chem. Soc. 2000, 122, 6710--6719). The protein environment around Lys199, the 6-acylamino side chain, and the …
Solvent-assisted new reaction pathways for the (THF)W(CO)5-promoted endo- and exo-cycloisomerization of 4-pentyn-1-ol: a theoretical investigation.
Sordo T, Campomanes P, Diéguez A, Rodríguez F, Fañanás FJ. Sordo T, et al. J Am Chem Soc. 2005 Jan 26;127(3):944-52. doi: 10.1021/ja045567k. J Am Chem Soc. 2005. PMID: 15656633
A theoretical proposal for the synthesis of carbapenems from 4-(2-propynyl)azetidinones promoted by [W(CO)5] as an alternative to the Ag+-assisted process.
Campomanes P, Menéndez MI, Sordo TL. Campomanes P, et al. Among authors: sordo tl. Chemistry. 2006 Oct 16;12(30):7929-34. doi: 10.1002/chem.200501219. Chemistry. 2006. PMID: 16871499
Synthesis of beta-lactams by Ag+-induced ring expansion of 1-hydroxycyclopropylamines: a theoretical analysis.
Campomanes P, Menéndez MI, Cárdenas-Jirón GI, Sordo TL. Campomanes P, et al. Among authors: sordo tl. J Phys Chem A. 2005 Sep 1;109(34):7822-31. doi: 10.1021/jp052291+. J Phys Chem A. 2005. PMID: 16834160
Radical ring expansion reactions of methylenecyclopropane derivatives: a theoretical study.
Ardura D, Sordo TL. Ardura D, et al. Among authors: sordo tl. J Org Chem. 2006 Jun 23;71(13):4803-9. doi: 10.1021/jo0602625. J Org Chem. 2006. PMID: 16776505
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