Journal
CHEMPHYSCHEM
Volume 21, Issue 5, Pages 370-376Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201901083
Keywords
CSD analysis; intermolecular contacts; intermolecular interactions; molecular crystals; Van der Waals radii
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Weak noncovalent interactions are responsible for structure and properties of almost all supramolecular systems, such as nucleic acids, enzymes, and pharmaceutical crystals. However, the analysis of their significance and structural role is not straightforward and commonly requires model studies. Herein, we describe an efficient and universal approach for the analysis of noncovalent interactions and determination of van der Waals radii using the line-of-sight (LoS) concept. The LoS allows to unambiguously identify and classify the direct interatomic contacts in complex molecular systems. This approach not only provides an improved theoretical base to molecular sizes but also enables the quantitative analysis of specificity, anisotropy, and steric effects of intermolecular interactions.
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