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Journal Abstract Search

360 related items for PubMed ID: 23121465

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  • 5. Effect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV protease.
    Oehme DP, Brownlee RT, Wilson DJ.
    J Comput Chem; 2012 Dec 15; 33(32):2566-80. PubMed ID: 22915442
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  • 7. Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases.
    Stoica I, Sadiq SK, Coveney PV.
    J Am Chem Soc; 2008 Feb 27; 130(8):2639-48. PubMed ID: 18225901
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  • 8. Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: mechanism for binding and drug resistance.
    Hou T, Yu R.
    J Med Chem; 2007 Mar 22; 50(6):1177-88. PubMed ID: 17300185
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  • 12. Crystal molecular dynamics simulations to speed up MM/PB(GB)SA evaluation of binding free energies of di-mannose deoxy analogs with P51G-m4-Cyanovirin-N.
    Vorontsov II, Miyashita O.
    J Comput Chem; 2011 Apr 30; 32(6):1043-53. PubMed ID: 20949512
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  • 13. Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
    Genheden S, Ryde U.
    Proteins; 2012 May 30; 80(5):1326-42. PubMed ID: 22274991
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  • 17. 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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  • 19. Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases.
    Sadiq SK, Wright D, Watson SJ, Zasada SJ, Stoica I, Coveney PV.
    J Chem Inf Model; 2008 Sep 24; 48(9):1909-19. PubMed ID: 18710212
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