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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. 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. J Med Chem. 2001 Jan 18;44(2):250-60. doi: 10.1021/jm000340v. J Med Chem. 2001. PMID: 11170635
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: diaz n. 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. 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 (Díaz, N.; Suárez, D.; Sordo, T. ...Two different mechanistic routes were explored: a o …
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 …
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. J Am Chem Soc. 2001 Oct 10;123(40):9867-79. doi: 10.1021/ja0113246. J Am Chem Soc. 2001. PMID: 11583551
Quantum chemical methods (HF/6-31G* and B3LYP/6-31G*) are also applied to study the hydrolysis reaction of N-methylazetidinone catalyzed by a monozinc system consisting of the side chains of the histidine residues (His86, His88, and His149) complexed with Zn-OH and the sid …
Quantum chemical methods (HF/6-31G* and B3LYP/6-31G*) are also applied to study the hydrolysis reaction of N-methylazetidinone cataly …
NH(3)-Assisted Ammonolysis of beta-Lactams: A Theoretical Study.
Díaz N, Suárez D, Sordo TL. Díaz N, et al. 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. 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
Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from Bacteroides fragilis complexed with imipenem.
Suárez D, Díaz N, Merz KM Jr. Suárez D, et al. Among authors: diaz n. J Comput Chem. 2002 Dec;23(16):1587-600. doi: 10.1002/jcc.10157. J Comput Chem. 2002. PMID: 12395427
Conformational properties of penicillins: quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.
Díaz N, Suárez D, Sordo TL. Díaz N, et al. J Comput Chem. 2003 Nov 30;24(15):1864-73. doi: 10.1002/jcc.10350. J Comput Chem. 2003. PMID: 14515369
Ureases: quantum chemical calculations on cluster models.
Suárez D, Díaz N, Merz KM Jr. Suárez D, et al. Among authors: diaz n. J Am Chem Soc. 2003 Dec 17;125(50):15324-37. doi: 10.1021/ja030145g. J Am Chem Soc. 2003. PMID: 14664576
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