Theoretical study of the water-assisted aminolysis of β-lactams implications for the reaction between human serum albumin and penicillins

Journal of the American Chemical Society

Volumn 122, Issue 28, 2000, Pages 6710-6719

  Díaz, Natalia ^a   Suarez, Dimas ^b   Sordo, Tomás L ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BETA LACTAM ANTIBIOTIC; LYSINE; METHYLAMINE; PENICILLIN DERIVATIVE; SERUM ALBUMIN;

AQUEOUS SOLUTION; ARTICLE; CATALYSIS; CHEMICAL ANALYSIS; CHEMICAL REACTION; PROTON TRANSPORT; QUANTUM MECHANICS;

EID: 0343081514     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja993547q     Document Type: Article

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52. It is worth noting that geometry relaxation could have a minor influence at this point given that the electronic PA of the fully optimized n-butylamine at the HF/6-31G* level (233.5 kcal/mol) is practically coincident with that obtained using X-ray coordinates. Furthermore, the G2(MP2,SVP) electronic PA of n-butylamine (227.9 kcal/mol) compares well with the HF/6-31G* values.
53. 199 binding site, we selected the orientation displayed in Figure 7 which in turn was obtained after 100 PM3 cycles of geometry optimization with coordinates of the amino acid side chains constrained to their X-ray experimental values.