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Page 1
Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool.
Front Mol Biosci. 2022 Sep 6;9:954638. doi: 10.3389/fmolb.2022.954638. eCollection 2022.
Front Mol Biosci. 2022.
PMID: 36148009
Free PMC article.
Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field.
Karwounopoulos J, Kaupang Å, Wieder M, Boresch S.
Karwounopoulos J, et al.
J Chem Theory Comput. 2023 Sep 12;19(17):5988-5998. doi: 10.1021/acs.jctc.3c00691. Epub 2023 Aug 24.
J Chem Theory Comput. 2023.
PMID: 37616333
Free PMC article.
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Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential.
Tkaczyk S, Karwounopoulos J, Schöller A, Woodcock HL, Langer T, Boresch S, Wieder M.
Tkaczyk S, et al. Among authors: karwounopoulos j.
J Chem Theory Comput. 2024 Apr 9;20(7):2719-2728. doi: 10.1021/acs.jctc.3c01274. Epub 2024 Mar 25.
J Chem Theory Comput. 2024.
PMID: 38527958
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The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights.
Meisner J, Karwounopoulos J, Walther P, Kästner J, Naumann S.
Meisner J, et al. Among authors: karwounopoulos j.
Molecules. 2018 Feb 15;23(2):432. doi: 10.3390/molecules23020432.
Molecules. 2018.
PMID: 29462873
Free PMC article.
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