How deeply should we analyze non-covalent interactions?

CONTEXT: Just how much effort and detail should we invest in analyzing interactions of the order of 5 kcal mol(−1)? This comment attempts to provide a conciliatory overview of what is often a contentious field and to pose some questions that I hope will eventually lead at least to some consensus. ME...

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Detalles Bibliográficos
Autor principal: Clark, Timothy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2023
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9911493/
https://www.ncbi.nlm.nih.gov/pubmed/36757533
http://dx.doi.org/10.1007/s00894-023-05460-4
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author_facet Clark, Timothy
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description CONTEXT: Just how much effort and detail should we invest in analyzing interactions of the order of 5 kcal mol(−1)? This comment attempts to provide a conciliatory overview of what is often a contentious field and to pose some questions that I hope will eventually lead at least to some consensus. METHODS: This is an opinion article without calculations or data.
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spelling pubmed-99114932023-02-11 How deeply should we analyze non-covalent interactions? Clark, Timothy J Mol Model Original Paper CONTEXT: Just how much effort and detail should we invest in analyzing interactions of the order of 5 kcal mol(−1)? This comment attempts to provide a conciliatory overview of what is often a contentious field and to pose some questions that I hope will eventually lead at least to some consensus. METHODS: This is an opinion article without calculations or data. Springer Berlin Heidelberg 2023-02-09 2023 /pmc/articles/PMC9911493/ /pubmed/36757533 http://dx.doi.org/10.1007/s00894-023-05460-4 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/ Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Original Paper
Clark, Timothy
How deeply should we analyze non-covalent interactions?
title How deeply should we analyze non-covalent interactions?
title_full How deeply should we analyze non-covalent interactions?
title_fullStr How deeply should we analyze non-covalent interactions?
title_full_unstemmed How deeply should we analyze non-covalent interactions?
title_short How deeply should we analyze non-covalent interactions?
title_sort how deeply should we analyze non-covalent interactions?
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9911493/
https://www.ncbi.nlm.nih.gov/pubmed/36757533
http://dx.doi.org/10.1007/s00894-023-05460-4
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