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Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins.
ACS Omega. 2022 Dec 6;7(50):45991-46002. doi: 10.1021/acsomega.2c02227. eCollection 2022 Dec 20.
ACS Omega. 2022.
PMID: 36570297
Free PMC article.
Dissociation Mode of the O-H Bond in Betanidin, pKa-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods.
Ramírez-Velásquez IM, Bedoya-Calle ÁH, Vélez E, Caro-Lopera FJ.
Ramírez-Velásquez IM, et al. Among authors: bedoya calle ah.
Int J Mol Sci. 2023 Feb 2;24(3):2923. doi: 10.3390/ijms24032923.
Int J Mol Sci. 2023.
PMID: 36769241
Free PMC article.
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