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153 related items for PubMed ID: 26598269

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  • 2. Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
    Genheden S, Ryde U.
    Proteins; 2012 May; 80(5):1326-42. PubMed ID: 22274991
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  • 3. How to obtain statistically converged MM/GBSA results.
    Genheden S, Ryde U.
    J Comput Chem; 2010 Mar; 31(4):837-46. PubMed ID: 19598265
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  • 6. A semiempirical approach to ligand-binding affinities: dependence on the Hamiltonian and corrections.
    Mikulskis P, Genheden S, Wichmann K, Ryde U.
    J Comput Chem; 2012 May 05; 33(12):1179-89. PubMed ID: 22396176
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  • 8. The normal-mode entropy in the MM/GBSA method: effect of system truncation, buffer region, and dielectric constant.
    Genheden S, Kuhn O, Mikulskis P, Hoffmann D, Ryde U.
    J Chem Inf Model; 2012 Aug 27; 52(8):2079-88. PubMed ID: 22817270
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  • 9. An MM/3D-RISM approach for ligand binding affinities.
    Genheden S, Luchko T, Gusarov S, Kovalenko A, Ryde U.
    J Phys Chem B; 2010 Jul 01; 114(25):8505-16. PubMed ID: 20524650
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  • 10. Binding affinities of factor Xa inhibitors estimated by thermodynamic integration and MM/GBSA.
    Genheden S, Nilsson I, Ryde U.
    J Chem Inf Model; 2011 Apr 25; 51(4):947-58. PubMed ID: 21417269
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  • 12. Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches.
    Sun H, Duan L, Chen F, Liu H, Wang Z, Pan P, Zhu F, Zhang JZH, Hou T.
    Phys Chem Chem Phys; 2018 May 30; 20(21):14450-14460. PubMed ID: 29785435
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  • 13. Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations.
    Hou T, Wang J, Li Y, Wang W.
    J Chem Inf Model; 2011 Jan 24; 51(1):69-82. PubMed ID: 21117705
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  • 14. Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches.
    Miyamoto S, Kollman PA.
    Proteins; 1993 Jul 24; 16(3):226-45. PubMed ID: 8346190
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  • 15. Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein docking.
    Chen F, Liu H, Sun H, Pan P, Li Y, Li D, Hou T.
    Phys Chem Chem Phys; 2016 Aug 10; 18(32):22129-39. PubMed ID: 27444142
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  • 17. Comparative molecular dynamics simulations of histone deacetylase-like protein: binding modes and free energy analysis to hydroxamic acid inhibitors.
    Yan C, Xiu Z, Li X, Li S, Hao C, Teng H.
    Proteins; 2008 Oct 10; 73(1):134-49. PubMed ID: 18398905
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