Calculation of strong and weak interactions in TDA1 and RangDP52 by the kernel energy method.
basic_science · Level V
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- Record sourced from PubMed, PMID 19234108.
- Also identified by DOI 10.1073/pnas.0900403106 and PMC identifier 2728213.
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Abstract
Using the Kernel Energy Method we apply ab initio quantum mechanics to study the relative importance of weak and strong interactions (including hydrogen bonds) in the crystal structures of the title compounds TDA1 and RangDP52. Perhaps contrary to widespread belief, in these compounds the weak interaction energies, because of their large number and cooperativity, can be significant to the binding energetics of the crystal, and thus also to its other properties.