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Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts
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. He...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7079509/ https://www.ncbi.nlm.nih.gov/pubmed/31912957 http://dx.doi.org/10.1002/cphc.201901083 |
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author | Chernyshov, Ivan Yu. Ananyev, Ivan V. Pidko, Evgeny A. |
author_facet | Chernyshov, Ivan Yu. Ananyev, Ivan V. Pidko, Evgeny A. |
author_sort | Chernyshov, Ivan Yu. |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-7079509 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-70795092020-03-23 Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts Chernyshov, Ivan Yu. Ananyev, Ivan V. Pidko, Evgeny A. Chemphyschem Articles 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. John Wiley and Sons Inc. 2020-01-23 2020-03-04 /pmc/articles/PMC7079509/ /pubmed/31912957 http://dx.doi.org/10.1002/cphc.201901083 Text en © 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes. |
spellingShingle | Articles Chernyshov, Ivan Yu. Ananyev, Ivan V. Pidko, Evgeny A. Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts |
title | Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts
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title_full | Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts
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title_fullStr | Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts
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title_full_unstemmed | Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts
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title_short | Revisiting van der Waals Radii: From Comprehensive Structural Analysis to Knowledge‐Based Classification of Interatomic Contacts
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title_sort | revisiting van der waals radii: from comprehensive structural analysis to knowledge‐based classification of interatomic contacts |
topic | Articles |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7079509/ https://www.ncbi.nlm.nih.gov/pubmed/31912957 http://dx.doi.org/10.1002/cphc.201901083 |
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