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2018 | 2 |
2019 | 1 |
2023 | 1 |
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Page 1
Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit.
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
Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages.
Loeffler HH, Bosisio S, Duarte Ramos Matos G, Suh D, Roux B, Mobley DL, Michel J.
Loeffler HH, et al. Among authors: duarte ramos matos g.
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
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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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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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