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Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts
Author(s) -
Chernyshov Ivan Yu.,
Ananyev Ivan V.,
Pidko Evgeny A.
Publication year - 2020
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201901083
Subject(s) - van der waals force , non covalent interactions , intermolecular force , van der waals radius , chemistry , van der waals surface , supramolecular chemistry , van der waals strain , steric effects , chemical physics , hydrogen bond , computational chemistry , crystallography , crystal structure , molecule , stereochemistry , organic chemistry
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.