Article-Journal

Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from bacteroides fragilis complexed with imipenem
AbstractHerein, we present results from MD simulations of the Michaelis complex formed between the dizinc β‐lactamase from B. fragilis …
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Origins of regioselectivity in the reactions of alpha-lactams with nucleophiles. Two distinct acid-catalyzed pathways involving O- and N-protonation
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Rigorous characterization of oxygen vacancies in ionic oxides
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Structure and Bonding in Magnesium Difluoride Clusters: The (MgF 2 ) n ( n = 2−3) Clusters
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Theoretical study of ammonolysis of monobactams: Kinetic role of the N-sulfonate group
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Theoretical study of structural and vibrational properties of (AlP)(n), (AlAs)(n), (GaP)(n), (GaAs)(n), (InP)(n), and (InAs)(n), clusters with n=1, 2, 3
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Water-assisted alkaline hydrolysis of monobactams: A theoretical study
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A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillins
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Ab initio calculations of pressure-induced polymorphism in ZnTe
Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate group
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