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- W2243097785 endingPage "2681" @default.
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- W2243097785 abstract "Abstract Molecular recognition events in biological systems are driven by non‐covalent interactions between interacting species. Here, we have studied hydrogen bonds of the CH⋅⋅⋅Y type involving electron‐deficient CH donors using dispersion‐corrected density functional theory (DFT) calculations applied to acetylcholinesterase–ligand complexes. The strengths of CH⋅⋅⋅Y interactions activated by a proximal cation were considerably strong; comparable to or greater than those of classical hydrogen bonds. Significant differences in the energetic components compared to classical hydrogen bonds and non‐activated CH⋅⋅⋅Y interactions were observed. Comparison between DFT and molecular mechanics calculations showed that common force fields could not reproduce the interaction energy values of the studied hydrogen bonds. The presented results highlight the importance of considering CH⋅⋅⋅Y interactions when analysing protein–ligand complexes, call for a review of current force fields, and opens up possibilities for the development of improved design tools for drug discovery." @default.
- W2243097785 created "2016-06-24" @default.
- W2243097785 creator A5001445973 @default.
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- W2243097785 creator A5056397946 @default.
- W2243097785 creator A5079636794 @default.
- W2243097785 date "2016-01-11" @default.
- W2243097785 modified "2023-10-16" @default.
- W2243097785 title "The Nature of Activated Non‐classical Hydrogen Bonds: A Case Study on Acetylcholinesterase–Ligand Complexes" @default.
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- W2243097785 doi "https://doi.org/10.1002/chem.201503973" @default.
- W2243097785 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26751405" @default.
- W2243097785 hasPublicationYear "2016" @default.
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