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Journal Abstract Search

219 related items for PubMed ID: 21723773

  • 1.
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  • 2. Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.
    Bryce RA.
    Future Med Chem; 2011 Apr; 3(6):683-98. PubMed ID: 21554075
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  • 3. Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization.
    Cavasotto CN.
    Methods Mol Biol; 2020 Apr; 2114():257-268. PubMed ID: 32016898
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  • 7. Toward High-Throughput Predictive Modeling of Protein Binding/Unbinding Kinetics.
    Chiu SH, Xie L.
    J Chem Inf Model; 2016 Jun 27; 56(6):1164-74. PubMed ID: 27159844
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  • 8. Computational approach to de novo discovery of fragment binding for novel protein states.
    Konteatis ZD, Klon AE, Zou J, Meshkat S.
    Methods Enzymol; 2011 Jun 27; 493():357-80. PubMed ID: 21371598
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  • 10. Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery.
    Heifetz A, Southey M, Morao I, Townsend-Nicholson A, Bodkin MJ.
    Methods Mol Biol; 2018 Jun 27; 1705():375-394. PubMed ID: 29188574
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  • 13. Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.
    Gioia D, Bertazzo M, Recanatini M, Masetti M, Cavalli A.
    Molecules; 2017 Nov 22; 22(11):. PubMed ID: 29165360
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  • 15. Molecular Dynamics as a Tool for Virtual Ligand Screening.
    Menchon G, Maveyraud L, Czaplicki G.
    Methods Mol Biol; 2018 Nov 22; 1762():145-178. PubMed ID: 29594772
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  • 16. High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations.
    Okimoto N, Futatsugi N, Fuji H, Suenaga A, Morimoto G, Yanai R, Ohno Y, Narumi T, Taiji M.
    PLoS Comput Biol; 2009 Oct 22; 5(10):e1000528. PubMed ID: 19816553
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  • 18. Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diastereomer compounds.
    Caballero J, Alzate-Morales JH, Vergara-Jaque A.
    J Chem Inf Model; 2011 Nov 28; 51(11):2920-31. PubMed ID: 22011048
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  • 19. Calculation of absolute protein-ligand binding constants with the molecular dynamics free energy perturbation method.
    Woo HJ.
    Methods Mol Biol; 2008 Nov 28; 443():109-20. PubMed ID: 18446284
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  • 20. Protein-Ligand Binding Free Energy Calculations with FEP.
    Wang L, Chambers J, Abel R.
    Methods Mol Biol; 2019 Nov 28; 2022():201-232. PubMed ID: 31396905
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