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Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages.
J Chem Theory Comput. 2018 Nov 13;14(11):5567-5582. doi: 10.1021/acs.jctc.8b00544. Epub 2018 Oct 22.
J Chem Theory Comput. 2018.
PMID: 30289712
Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development.
Duarte Ramos Matos G, Calabrò G, Mobley DL.
Duarte Ramos Matos G, et al.
J Chem Theory Comput. 2019 May 14;15(5):3066-3074. doi: 10.1021/acs.jctc.8b01029. Epub 2019 Apr 15.
J Chem Theory Comput. 2019.
PMID: 30939010
Free PMC article.
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Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules.
Duarte Ramos Matos G, Mobley DL.
Duarte Ramos Matos G, et al.
F1000Res. 2018 May 31;7:686. doi: 10.12688/f1000research.14960.2. eCollection 2018.
F1000Res. 2018.
PMID: 30109026
Free PMC article.
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Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit.
Duarte Ramos Matos G, Pak S, Rizzo RC.
Duarte Ramos Matos G, et al.
J Chem Inf Model. 2023 Sep 25;63(18):5803-5822. doi: 10.1021/acs.jcim.3c01031. Epub 2023 Sep 12.
J Chem Inf Model. 2023.
PMID: 37698425
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