Luke Warrensford - Search Results

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Year	Number of Results
2019	1
2021	1
2022	3

Page 1

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

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. Among authors: warrensford l. Molecules. 2019 Feb 14;24(4):681. doi: 10.3390/molecules24040681. Molecules. 2019. PMID: 30769826 Free PMC article.

Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.

Avalon NE, Nafie J, De Marco Verissimo C, Warrensford LC, Dietrick SG, Pittman AR, Young RM, Kearns FL, Smalley T, Binning JM, Dalton JP, Johnson MP, Woodcock HL, Allcock AL, Baker BJ. Avalon NE, et al. Among authors: warrensford lc. 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.

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. Among authors: warrensford l. 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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