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209 related items for PubMed ID: 20099932
21. Relative complexation energies for Li(+) ion in solution: molecular level solvation versus polarizable continuum model study. Eilmes A, Kubisiak P. J Phys Chem A; 2010 Jan 21; 114(2):973-9. PubMed ID: 20030307 [Abstract] [Full Text] [Related]
24. 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 21; 26(12):1294-305. PubMed ID: 15981257 [Abstract] [Full Text] [Related]
25. Analysis of the binding energies of testosterone, 5alpha-dihydrotestosterone, androstenedione and dehydroepiandrosterone sulfate with an antitestosterone antibody. Nordman N, Valjakka J, Peräkylä M. Proteins; 2003 Jan 01; 50(1):135-43. PubMed ID: 12471606 [Abstract] [Full Text] [Related]
26. Modeling loop reorganization free energies of acetylcholinesterase: a comparison of explicit and implicit solvent models. Olson MA. Proteins; 2004 Dec 01; 57(4):645-50. PubMed ID: 15481087 [Abstract] [Full Text] [Related]
27. Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories? Morreale A, de la Cruz X, Meyer T, Gelpí JL, Luque FJ, Orozco M. Proteins; 2004 Nov 15; 57(3):458-67. PubMed ID: 15382247 [Abstract] [Full Text] [Related]
33. Mapping the binding site of a large set of quinazoline type EGF-R inhibitors using molecular field analyses and molecular docking studies. Hou T, Zhu L, Chen L, Xu X. J Chem Inf Comput Sci; 2003 Nov 15; 43(1):273-87. PubMed ID: 12546563 [Abstract] [Full Text] [Related]
36. Comparative binding energy analysis of HIV-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design. Pérez C, Pastor M, Ortiz AR, Gago F. J Med Chem; 1998 Mar 12; 41(6):836-52. PubMed ID: 9526559 [Abstract] [Full Text] [Related]
37. Analyzing the robustness of the MM/PBSA free energy calculation method: application to DNA conformational transitions. Brice AR, Dominy BN. J Comput Chem; 2011 May 12; 32(7):1431-40. PubMed ID: 21284003 [Abstract] [Full Text] [Related]
38. An efficient mean solvation force model for use in molecular dynamics simulations of proteins in aqueous solution. Fraternali F, Van Gunsteren WF. J Mol Biol; 1996 Mar 15; 256(5):939-48. PubMed ID: 8601844 [Abstract] [Full Text] [Related]