Article-Journal

Revisiting the variational nature of the quantum theory of atoms in molecules
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The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picture
Theoretical studies on the ring opening of beta-lactams: Processes in solution and in enzymatic media
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Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n : 4-8)
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Energetics and migration of point defects in Ga2O3
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Evolution of the properties of AlnNn clusters with size
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Global optimization of ionic MgnF2n (n=1–30) clusters
The global optimization basin-hopping (BH) method has been used to locate the global minima (GM) of MgnF2n (n=1−30) clusters using a …
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Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: A molecular dynamics study
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Interacting quantum atoms: a correlated energy decomposition scheme based on the quantum theory of atoms in molecules
Molecular dynamics simulations of human butyrylcholinesterase
AbstractHerein, we present results from molecular dynamics (MD) simulations of the human butyrylcholinesterase (BuChE) enzyme in …
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