Revisiting Van Der Waals Radii: From Comprehensive Structural Analysis to Knowledge-Based Classification of Interatomic Contacts

27 September 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 vdW 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.


van der Waals radii
Molecular Crystals
CSD analysis
Intermolecular Contacts Analysis
Intermolecular Interactions

Supplementary materials

SI vdw los chemRxiv


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