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Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond.
J Comput Chem. 2025 Jan 5;46(1):e27540. doi: 10.1002/jcc.27540.
J Comput Chem. 2025.
PMID: 39636249
Docking heparan sulfate-based ligands as a promising inhibitor for SARS-CoV-2.
Benício LFMA, Nascimento ÉCM, Martins JBL.
Benício LFMA, et al.
J Mol Model. 2024 Dec 12;31(1):19. doi: 10.1007/s00894-024-06236-0.
J Mol Model. 2024.
PMID: 39666205
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