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Automated Adaptive Absolute Binding Free Energy Calculations.
Clark F, Robb GR, Cole DJ, Michel J. Clark F, et al. Among authors: cole dj. J Chem Theory Comput. 2024 Sep 10;20(18):7806-28. doi: 10.1021/acs.jctc.4c00806. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39254715 Free PMC article.
What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?
Jorge M, Barrera MC, Milne AW, Ringrose C, Cole DJ. Jorge M, et al. Among authors: cole dj. J Chem Theory Comput. 2023 Mar 28;19(6):1790-1804. doi: 10.1021/acs.jctc.2c01123. Epub 2023 Feb 24. J Chem Theory Comput. 2023. PMID: 36827585 Free PMC article.
An analysis of the physicochemical properties of oral drugs from 2000 to 2022.
Pirie R, Stanway-Gordon HA, Stewart HL, Wilson KL, Patton S, Tyerman J, Cole DJ, Fowler K, Waring MJ. Pirie R, et al. Among authors: cole dj. RSC Med Chem. 2024 Jul 22;15(9):3125-3132. doi: 10.1039/d4md00160e. eCollection 2024 Sep 19. RSC Med Chem. 2024. PMID: 39309358 Free PMC article.
408 results