Calculation of strong and weak interactions in TDA1 and RangDP52 by the kernel energy method.
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ABSTRACT:
SUBMITTER: Huang L
PROVIDER: S-EPMC2728213 | biostudies-literature | 2009 Mar
REPOSITORIES: biostudies-literature
Publications
Calculation of strong and weak interactions in TDA1 and RangDP52 by the kernel energy method.
Huang Lulu L Massa Lou L Karle Isabella I Karle Jerome J
Proceedings of the National Academy of Sciences of the United States of America 20090220 10
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. ...[more]
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