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Journal Abstract Search

649 related items for PubMed ID: 19045232

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  • 22. Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations.
    Bartels C, Widmer A, Ehrhardt C.
    J Comput Chem; 2005 Sep; 26(12):1294-305. PubMed ID: 15981257
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  • 23. Protein-ligand binding free energies from exhaustive docking.
    Purisima EO, Hogues H.
    J Phys Chem B; 2012 Jun 14; 116(23):6872-9. PubMed ID: 22432509
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  • 24. Absolute and relative entropies from computer simulation with applications to ligand binding.
    Carlsson J, Aqvist J.
    J Phys Chem B; 2005 Apr 07; 109(13):6448-56. PubMed ID: 16851719
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  • 26. Absolute free energy calculations by thermodynamic integration in four spatial dimensions.
    Rodinger T, Howell PL, Pomès R.
    J Chem Phys; 2005 Jul 15; 123(3):34104. PubMed ID: 16080727
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  • 32. Calculation of binding free energies of inhibitors to plasmepsin II.
    Steiner D, Oostenbrink C, Diederich F, Zürcher M, van Gunsteren WF.
    J Comput Chem; 2011 Jul 15; 32(9):1801-12. PubMed ID: 21488062
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  • 33. A hybrid recursion method to robustly ensure convergence efficiencies in the simulated scaling based free energy simulations.
    Zheng L, Carbone IO, Lugovskoy A, Berg BA, Yang W.
    J Chem Phys; 2008 Jul 21; 129(3):034105. PubMed ID: 18647014
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  • 35. Rare events via multiple reaction channels sampled by path replica exchange.
    Bolhuis PG.
    J Chem Phys; 2008 Sep 21; 129(11):114108. PubMed ID: 19044951
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  • 37. Free energy calculation using molecular dynamics simulation combined with the three-dimensional reference interaction site model theory. II. Thermodynamic integration along a spatial reaction coordinate.
    Miyata T, Ikuta Y, Hirata F.
    J Chem Phys; 2011 Jan 28; 134(4):044127. PubMed ID: 21280707
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  • 38. Replica exchange simulation method using temperature and solvent viscosity.
    Nguyen PH.
    J Chem Phys; 2010 Apr 14; 132(14):144109. PubMed ID: 20405987
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