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2019 8
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Biomolecular dynamics in the 21st century.
Brooks CL 3rd, MacKerell AD Jr, Post CB, Nilsson L. Brooks CL 3rd, et al. Biochim Biophys Acta Gen Subj. 2024 Feb;1868(2):130534. doi: 10.1016/j.bbagen.2023.130534. Epub 2023 Dec 6. Biochim Biophys Acta Gen Subj. 2024. PMID: 38065235 Free article. Review.
FASTDock: A Pipeline for Allosteric Drug Discovery.
Ahmed F, Brooks CL 3rd. Ahmed F, et al. J Chem Inf Model. 2023 Nov 27;63(22):7219-7227. doi: 10.1021/acs.jcim.3c00895. Epub 2023 Nov 8. J Chem Inf Model. 2023. PMID: 37939386
pyCHARMM: Embedding CHARMM Functionality in a Python Framework.
Buckner J, Liu X, Chakravorty A, Wu Y, Cervantes LF, Lai TT, Brooks CL 3rd. Buckner J, et al. J Chem Theory Comput. 2023 Jun 27;19(12):3752-3762. doi: 10.1021/acs.jctc.3c00364. Epub 2023 Jun 2. J Chem Theory Comput. 2023. PMID: 37267404 Free PMC article.
Free Gangliosides Can Alter Amyloid-β Aggregation.
Chakravorty A, McCalpin SD, Sahoo BR, Ramamoorthy A, Brooks CL 3rd. Chakravorty A, et al. J Phys Chem Lett. 2022 Oct 13;13(40):9303-9308. doi: 10.1021/acs.jpclett.2c02362. Epub 2022 Sep 29. J Phys Chem Lett. 2022. PMID: 36174129 Free PMC article.
Covalent docking in CDOCKER.
Wu Y, Brooks Iii CL. Wu Y, et al. J Comput Aided Mol Des. 2022 Aug;36(8):563-574. doi: 10.1007/s10822-022-00472-3. Epub 2022 Aug 19. J Comput Aided Mol Des. 2022. PMID: 35984589 Free PMC article.
34 results