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332 related items for PubMed ID: 32016898

  • 1. Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization.
    Cavasotto CN.
    Methods Mol Biol; 2020; 2114():257-268. PubMed ID: 32016898
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  • 4. What Next for Quantum Mechanics in Structure-Based Drug Discovery?
    Bryce RA.
    Methods Mol Biol; 2020; 2114():339-353. PubMed ID: 32016902
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  • 8. Protein-Ligand Binding Free Energy Calculations with FEP.
    Wang L, Chambers J, Abel R.
    Methods Mol Biol; 2019; 2022():201-232. PubMed ID: 31396905
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  • 11. Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization.
    Crespo A, Rodriguez-Granillo A, Lim VT.
    Curr Top Med Chem; 2017; 17(23):2663-2680. PubMed ID: 28685695
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  • 16. Large-scale integrated super-computing platform for next generation virtual drug discovery.
    Mitchell W, Matsumoto S.
    Curr Opin Chem Biol; 2011 Aug; 15(4):553-9. PubMed ID: 21723773
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  • 17. Free Energy Calculations for Protein-Ligand Binding Prediction.
    Jespers W, Åqvist J, Gutiérrez-de-Terán H.
    Methods Mol Biol; 2021 Aug; 2266():203-226. PubMed ID: 33759129
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  • 18. Protein structure-based drug design: from docking to molecular dynamics.
    Śledź P, Caflisch A.
    Curr Opin Struct Biol; 2018 Feb; 48():93-102. PubMed ID: 29149726
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  • 19. Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods.
    Ryde U, Söderhjelm P.
    Chem Rev; 2016 May 11; 116(9):5520-66. PubMed ID: 27077817
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  • 20. Comparison of molecular mechanics, semi-empirical quantum mechanical, and density functional theory methods for scoring protein-ligand interactions.
    Yilmazer ND, Korth M.
    J Phys Chem B; 2013 Jul 11; 117(27):8075-84. PubMed ID: 23758433
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