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Binding free energy, number of H-bonds formed, amino acid residues involved in H-bonding, and bond lengths for the top 10 docked complexes.
Publicado 2022“…<p>Binding free energy, number of H-bonds formed, amino acid residues involved in H-bonding, and bond lengths for the top 10 docked complexes.…”
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Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms
Publicado 2019“…Our results highlight the importance of more favorable electrostatic and induction effects in the reactions involving halogenated aldehydes that leads to lower activation energy barriers. …”
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