Article-Journal

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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Molecular dynamics simulations of the TEM-1,beta-lactamase complexed with cephalothin
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Structural, energetic, electronic, bonding, and vibrational properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clusters
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Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
AbstractA recent method proposed to compute two‐electron integrals over arbitrary regions of space [Martín Pendás, A. et al., J Chem …
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Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN
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Equilibrium geometry and electron detachment energies of anionic Cr2O4, Cr2O5, and Cr2O6 clusters
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GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
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Insights into the phosphoryl-transfer mechanism of cAMP-dependent protein kinase from quantum chemical calculations and molecular dynamics simulations
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Molecular dynamics simulations of urea-inhibited urease.
On the nature of basic sites on carbon surfaces: An overview
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