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Journal Abstract Search

769 related items for PubMed ID: 22497310

  • 1. Develop and test a solvent accessible surface area-based model in conformational entropy calculations.
    Wang J, Hou T.
    J Chem Inf Model; 2012 May 25; 52(5):1199-212. PubMed ID: 22497310
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  • 2. 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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  • 6. Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations.
    Wang B, Li L, Hurley TD, Meroueh SO.
    J Chem Inf Model; 2013 Oct 28; 53(10):2659-70. PubMed ID: 24032517
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  • 9. Prediction of the Binding Affinities and Selectivity for CB1 and CB2 Ligands Using Homology Modeling, Molecular Docking, Molecular Dynamics Simulations, and MM-PBSA Binding Free Energy Calculations.
    Ji B, Liu S, He X, Man VH, Xie XQ, Wang J.
    ACS Chem Neurosci; 2020 Apr 15; 11(8):1139-1158. PubMed ID: 32196303
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  • 10. How Well Does the Extended Linear Interaction Energy Method Perform in Accurate Binding Free Energy Calculations?
    Hao D, He X, Ji B, Zhang S, Wang J.
    J Chem Inf Model; 2020 Dec 28; 60(12):6624-6633. PubMed ID: 33213150
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  • 11. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM, Degliesposti G, Sgobba M, Rastelli G.
    Bioorg Med Chem; 2007 Dec 15; 15(24):7865-77. PubMed ID: 17870536
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  • 12. Assessing the Performance of MM/PBSA, MM/GBSA, and QM-MM/GBSA Approaches on Protein/Carbohydrate Complexes: Effect of Implicit Solvent Models, QM Methods, and Entropic Contributions.
    Mishra SK, Koča J.
    J Phys Chem B; 2018 Aug 30; 122(34):8113-8121. PubMed ID: 30084252
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  • 14. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities.
    Genheden S, Ryde U.
    Expert Opin Drug Discov; 2015 May 30; 10(5):449-61. PubMed ID: 25835573
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  • 16. 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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  • 17. Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.
    Misini Ignjatović M, Caldararu O, Dong G, Muñoz-Gutierrez C, Adasme-Carreño F, Ryde U.
    J Comput Aided Mol Des; 2016 Sep 27; 30(9):707-730. PubMed ID: 27565797
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  • 18. Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.
    Sun Y, He X, Hou T, Cai L, Man VH, Wang J.
    J Comput Chem; 2023 May 30; 44(14):1334-1346. PubMed ID: 36807356
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  • 20. A decoy set for the thermostable subdomain from chicken villin headpiece, comparison of different free energy estimators.
    Fogolari F, Tosatto SC, Colombo G.
    BMC Bioinformatics; 2005 Dec 14; 6():301. PubMed ID: 16354298
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