Understanding nonbonded interactions between molecular fragments.
Sign Up to like & getrecommendations! Published in 2025 at "Chemical communications"
DOI: 10.1039/d5cc05438a
Abstract: The insights from computational chemistry into noncovalently interacting systems go far beyond a single number that is the interaction energy. Quantum chemistry methods that provide a decomposition of this number in terms of both physical… read more here.
Keywords: chemistry; nonbonded interactions; understanding nonbonded; interactions molecular ... See more keywords
An Assessment of Dispersion-Corrected DFT Methods for Modeling Nonbonded Interactions in Protein Kinase Inhibitor Complexes
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DOI: 10.3390/molecules29020304
Abstract: Accurate modeling of nonbonded interactions between protein kinases and their small molecule inhibitors is essential for structure-based drug design. Quantum chemical methods such as density functional theory (DFT) hold significant promise for quantifying the strengths… read more here.
Keywords: nonbonded interactions; protein kinase; kinase inhibitor; dft methods ... See more keywords