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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: suarez d. J Am Chem Soc. 2003 Jan 22;125(3):672-84. doi: 10.1021/ja027704o. J Am Chem Soc. 2003. PMID: 12526667
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: suarez d. J Med Chem. 2001 Jan 18;44(2):250-60. doi: 10.1021/jm000340v. J Med Chem. 2001. PMID: 11170635
Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus.
Suárez D, Merz KM Jr. Suárez D, et al. J Am Chem Soc. 2001 Apr 25;123(16):3759-70. doi: 10.1021/ja003796a. J Am Chem Soc. 2001. PMID: 11457108
Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations.
Shim JH, Wall M, Benkovic SJ, Díaz N, Suárez D, Merz KM Jr. Shim JH, et al. Among authors: suarez d. J Am Chem Soc. 2001 May 23;123(20):4687-96. doi: 10.1021/ja010014k. J Am Chem Soc. 2001. PMID: 11457277
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: suarez d. J Am Chem Soc. 2001 Aug 8;123(31):7574-83. doi: 10.1021/ja010332j. J Am Chem Soc. 2001. PMID: 11480978
The internal geometry of the reactive part of the system was taken from previous work at the B3LYP/6-31+G* level on the water-assisted aminolysis reaction of a penicillin model compound (Diaz, N.; Suarez, D.; Sordo, T. L. J. Am. Chem. Soc. 2000, 122, 6710--6719). .. …
The internal geometry of the reactive part of the system was taken from previous work at the B3LYP/6-31+G* level on the water-assisted amino …
Quantum chemical study of ester aminolysis catalyzed by a single adenine: a reference reaction for the ribosomal peptide synthesis.
Suárez D, Merz KM Jr. Suárez D, et al. J Am Chem Soc. 2001 Aug 8;123(31):7687-90. doi: 10.1021/ja015909b. J Am Chem Soc. 2001. PMID: 11480992
Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus complexed with benzylpenicillin and a quantum chemical study of the reaction mechanism.
Díaz N, Suárez D, Merz KM Jr. Díaz N, et al. Among authors: suarez d. J Am Chem Soc. 2001 Oct 10;123(40):9867-79. doi: 10.1021/ja0113246. J Am Chem Soc. 2001. PMID: 11583551
NH(3)-Assisted Ammonolysis of beta-Lactams: A Theoretical Study.
Díaz N, Suárez D, Sordo TL. Díaz N, et al. Among authors: suarez d. J Org Chem. 1999 Apr 30;64(9):3281-3289. doi: 10.1021/jo990137b. J Org Chem. 1999. PMID: 11674432
Water-assisted alkaline hydrolysis of monobactams: a theoretical study.
Díaz N, Suárez D, Sordo TL, Tuñón I, Silla E. Díaz N, et al. Among authors: suarez d. Chemistry. 2002 Feb 15;8(4):859-67. doi: 10.1002/1521-3765(20020215)8:4<859::aid-chem859>3.0.co;2-i. Chemistry. 2002. PMID: 11857700
Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis.
Suárez D, Brothers EN, Merz KM Jr. Suárez D, et al. Biochemistry. 2002 May 28;41(21):6615-30. doi: 10.1021/bi0121860. Biochemistry. 2002. PMID: 12022865
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