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Results: 1-20 |
Results: 20
Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate group
Authors: Diaz, N Suarez, D Sordo, TL Merz, KM
Citation: N. Diaz et al., Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate group, J PHYS CH B, 105(45), 2001, pp. 11302-11313
Theoretical study of amine-assisted aminolysis of penicillins - The kinetic role of the carboxylate group
Authors: Diaz, N Suarez, D Sordo, TL
Citation: N. Diaz et al., Theoretical study of amine-assisted aminolysis of penicillins - The kinetic role of the carboxylate group, EUR J ORG C, (4), 2001, pp. 793-801
A theoretical study of the (NCO)-N-2+(OH)-O-2 reaction
Authors: Campomanes, P Menendez, I Sordo, TL
Citation: P. Campomanes et al., A theoretical study of the (NCO)-N-2+(OH)-O-2 reaction, J PHYS CH A, 105(1), 2001, pp. 229-237
An ab initio study of the reaction of CH2F+ with acetylene
Authors: Lopez, R del Rio, E Menendez, MI Campomanes, P Sordo, TL
Citation: R. Lopez et al., An ab initio study of the reaction of CH2F+ with acetylene, J MOL ST-TH, 537, 2001, pp. 193-198
Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199
Authors: Diaz, N Suarez, D Sordo, TL Merz, KM
Citation: N. Diaz et al., Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199, J MED CHEM, 44(2), 2001, pp. 250-260
A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillins
Authors: Diaz, N Suarez, D Sordo, TL Merz, KM
Citation: N. Diaz et al., A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillins, J AM CHEM S, 123(31), 2001, pp. 7574-7583
Rearrangements involving the phenonium ion: A theoretical investigation
Authors: del Rio, E Menendez, MI Lopez, R Sordo, TL
Citation: E. Del Rio et al., Rearrangements involving the phenonium ion: A theoretical investigation, J AM CHEM S, 123(21), 2001, pp. 5064-5068
The influence of protecting the hydroxyl group of beta-oxy-alpha-diazo carbonyl compounds in the competition between Wolff rearrangement and [1,2]-hydrogen shift. Density functional theory study and topological analysis of the charge density
Authors: Calvo-Losada, S Sordo, TL Lopez-Herrera, FJ Quirante, JJ
Citation: S. Calvo-losada et al., The influence of protecting the hydroxyl group of beta-oxy-alpha-diazo carbonyl compounds in the competition between Wolff rearrangement and [1,2]-hydrogen shift. Density functional theory study and topological analysis of the charge density, THEOR CH AC, 103(5), 2000, pp. 423-430
On the structure of phenonium ions: The important role of back-bonding interaction in carbocation chemistry
Authors: del Rio, E Menendez, MI Lopez, R Sordo, TL
Citation: E. Del Rio et al., On the structure of phenonium ions: The important role of back-bonding interaction in carbocation chemistry, J PHYS CH A, 104(23), 2000, pp. 5568-5571
A theoretical study of the reaction of HCO+ with C2H2
Authors: Del Rio, E Lopez, R Menendez, MI Sordo, TL
Citation: E. Del Rio et al., A theoretical study of the reaction of HCO+ with C2H2, J COMPUT CH, 21(1), 2000, pp. 35-42
Theoretical study of the water-assisted aminolysis of beta-lactams: Implications for the reaction between human serum albumin and penicillins
Authors: Diaz, N Suarez, D Sordo, TL
Citation: N. Diaz et al., Theoretical study of the water-assisted aminolysis of beta-lactams: Implications for the reaction between human serum albumin and penicillins, J AM CHEM S, 122(28), 2000, pp. 6710-6719
Theoretical studies of hydrolysis, alcoholysis and aminolysis of beta-lactams
Authors: Lopez, R Menendez, MI Diaz, N Suarez, D Campomanes, P Sordo, TL
Citation: R. Lopez et al., Theoretical studies of hydrolysis, alcoholysis and aminolysis of beta-lactams, RRD PHYS CH, 4, 2000, pp. 157-173
Competition between Wolff rearrangement and 1,2-hydrogen shift in beta-oxy-alpha-ketocarbenes: Electrostatic and specific solvent effects
Authors: Calvo-Losada, S Suarez, D Sordo, TL Quirante, JJ
Citation: S. Calvo-losada et al., Competition between Wolff rearrangement and 1,2-hydrogen shift in beta-oxy-alpha-ketocarbenes: Electrostatic and specific solvent effects, J PHYS CH B, 103(34), 1999, pp. 7145-7150
Theoretical study of the ion-molecule reaction of the vinyl cation with ethane
Authors: Campomanes, P Suarez, D Sordo, TL
Citation: P. Campomanes et al., Theoretical study of the ion-molecule reaction of the vinyl cation with ethane, J PHYS CH A, 103(30), 1999, pp. 5996-6002
Ammonolysis and aminolysis of beta-lactams: A theoretical study
Authors: Diaz, N Suarez, D Sordo, TL
Citation: N. Diaz et al., Ammonolysis and aminolysis of beta-lactams: A theoretical study, CHEM-EUR J, 5(3), 1999, pp. 1045-1054
Ab initio study of the reaction of CHO+ with H2O and NH3
Authors: Lopez, R Del Rio, E Menendez, MI Sordo, TL
Citation: R. Lopez et al., Ab initio study of the reaction of CHO+ with H2O and NH3, J COMPUT CH, 20(13), 1999, pp. 1432-1443
NH3-assisted ammonolysis of beta-lactams: A theoretical study
Authors: Diaz, N Suarez, D Sordo, TL
Citation: N. Diaz et al., NH3-assisted ammonolysis of beta-lactams: A theoretical study, J ORG CHEM, 64(9), 1999, pp. 3281-3289
Intramolecular aromatic 1,5-hydrogen transfer in free radical systems
Authors: Sordo, TL Dannenberg, JJ
Citation: Tl. Sordo et Jj. Dannenberg, Intramolecular aromatic 1,5-hydrogen transfer in free radical systems, J ORG CHEM, 64(6), 1999, pp. 1922-1924
Importance of a synperiplanar stepwise mechanism through neutral intermediates in the aminolysis of monocyclic beta-lactams: A theoretical analysis
Authors: Diaz, N Suarez, D Sordo, TL
Citation: N. Diaz et al., Importance of a synperiplanar stepwise mechanism through neutral intermediates in the aminolysis of monocyclic beta-lactams: A theoretical analysis, J ORG CHEM, 64(25), 1999, pp. 9144-9152
Theoretical study of the reaction (1)[: CH2]+CHO+-> CH3++CO
Authors: Diaz, N Suarez, D Sordo, TL
Citation: N. Diaz et al., Theoretical study of the reaction (1)[: CH2]+CHO+-> CH3++CO, J PHYS CH A, 102(48), 1998, pp. 9918-9924
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