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

Ivan Yu Chernyshov, Ivan V. Ananyev, Evgeny A. Pidko

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)
29 Downloads (Pure)

Abstract

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.

Original languageEnglish
Pages (from-to)370-376
Number of pages7
JournalChemPhysChem
Volume21
Issue number5
DOIs
Publication statusPublished - 2020

Keywords

  • CSD analysis
  • intermolecular contacts
  • intermolecular interactions
  • molecular crystals
  • Van der Waals radii

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