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An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package.
Bänsch, Felix; Daniel, Mirco; Lanig, Harald; Steinbeck, Christoph; Zielesny, Achim.
Affiliation
  • Bänsch F; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany.
  • Daniel M; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany.
  • Lanig H; Erlangen National High Performance Computing Center (NHR@FAU), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Martensstraße 1, 91058, Erlangen, Germany.
  • Steinbeck C; Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller University, Lessing Strasse 8, 07743, Jena, Germany.
  • Zielesny A; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany. achim.zielesny@w-hs.de.
J Cheminform ; 16(1): 96, 2024 Aug 08.
Article in En | MEDLINE | ID: mdl-39118180
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Cheminform Year: 2024 Document type: Article Affiliation country: Germany Country of publication: United kingdom
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Cheminform Year: 2024 Document type: Article Affiliation country: Germany Country of publication: United kingdom