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An open-source molecular builder and free energy preparation workflow.
Commun Chem. 2022;5(1):136. doi: 10.1038/s42004-022-00754-9. Epub 2022 Oct 27.
Commun Chem. 2022.
PMID: 36320862
Free PMC article.
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TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.
Bieniek MK, Wade AD, Bhati AP, Wan S, Coveney PV.
Bieniek MK, et al.
J Chem Inf Model. 2023 Feb 13;63(3):718-724. doi: 10.1021/acs.jcim.2c01596. Epub 2023 Jan 31.
J Chem Inf Model. 2023.
PMID: 36719676
Free PMC article.
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Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand-Protein Interactions and Allostery in SARS-CoV-2 Targets.
Bhati AP, Hoti A, Potterton A, Bieniek MK, Coveney PV.
Bhati AP, et al. Among authors: bieniek mk.
J Chem Theory Comput. 2023 Jun 13;19(11):3359-3378. doi: 10.1021/acs.jctc.3c00020. Epub 2023 May 29.
J Chem Theory Comput. 2023.
PMID: 37246943
Free PMC article.
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TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing.
Bieniek MK, Bhati AP, Wan S, Coveney PV.
Bieniek MK, et al.
J Chem Theory Comput. 2021 Feb 9;17(2):1250-1265. doi: 10.1021/acs.jctc.0c01179. Epub 2021 Jan 25.
J Chem Theory Comput. 2021.
PMID: 33486956
Free PMC article.
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