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Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.
J Nat Prod. 2022 May 27;85(5):1315-1323. doi: 10.1021/acs.jnatprod.2c00054. Epub 2022 May 12.
J Nat Prod. 2022.
PMID: 35549259
Free PMC article.
Review.
CIFDock: A novel CHARMM-based flexible receptor-flexible ligand docking protocol.
Vankayala SL, Warrensford LC, Pittman AR, Pollard BC, Kearns FL, Larkin JD, Woodcock HL.
Vankayala SL, et al. Among authors: warrensford lc.
J Comput Chem. 2022 Jan 15;43(2):84-95. doi: 10.1002/jcc.26759. Epub 2021 Nov 6.
J Comput Chem. 2022.
PMID: 34741467
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The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.
Kearns FL, Warrensford L, Boresch S, Woodcock HL.
Kearns FL, et al.
Molecules. 2019 Feb 14;24(4):681. doi: 10.3390/molecules24040681.
Molecules. 2019.
PMID: 30769826
Free PMC article.
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Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.
Hudson PS, Aviat F, Meana-Pañeda R, Warrensford L, Pollard BC, Prasad S, Jones MR, Woodcock HL, Brooks BR.
Hudson PS, et al.
J Comput Aided Mol Des. 2022 Apr;36(4):263-277. doi: 10.1007/s10822-022-00443-8. Epub 2022 May 22.
J Comput Aided Mol Des. 2022.
PMID: 35597880
Free PMC article.
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