Article-Journal

A computational study of the deacylation mechanism of human butyrylcholinesterase
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A Molecular Energy Decomposition Scheme for Atoms in Molecules
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Assessing the protonation state of drug molecules: The case of aztreonam
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Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach
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Chemical fragments in real space: Definitions, properties, and energetic decompositions
AbstractThe physical and chemical meaning of real space molecular fragments resulting from arbitrary partitions of the density is …
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First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: AlnNn, n = 7—16.
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 …
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Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical study
AbstractThe reaction of the 2,4,5‐trichlorophenolate anion with 2,4‐dichlorophenol to afford trichlorinated dibenzo‐p‐dioxins (T3CDDs) …
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Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: Insights into the base catalyst for acylation
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Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases
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Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases
AbstractHerein we briefly review theoretical contributions that have increased our understanding of the structure and function of …
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