These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
184 related articles for article (PubMed ID: 21619007)
1. Toward a universal model to calculate the solvation thermodynamics of druglike molecules: the importance of new experimental databases. Palmer DS; Frolov AI; Ratkova EL; Fedorov MV Mol Pharm; 2011 Aug; 8(4):1423-9. PubMed ID: 21619007 [TBL] [Abstract][Full Text] [Related]
2. Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model. Palmer DS; Sergiievskyi VP; Jensen F; Fedorov MV J Chem Phys; 2010 Jul; 133(4):044104. PubMed ID: 20687630 [TBL] [Abstract][Full Text] [Related]
3. Hydration thermodynamics using the reference interaction site model: speed or accuracy? Frolov AI; Ratkova EL; Palmer DS; Fedorov MV J Phys Chem B; 2011 May; 115(19):6011-22. PubMed ID: 21488649 [TBL] [Abstract][Full Text] [Related]
4. Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids. Palmer DS; Mišin M; Fedorov MV; Llinas A Mol Pharm; 2015 Sep; 12(9):3420-32. PubMed ID: 26212723 [TBL] [Abstract][Full Text] [Related]
5. A partition coefficient calculation method with the SFED model. In Y; Chai HH; No KT J Chem Inf Model; 2005; 45(2):254-63. PubMed ID: 15807486 [TBL] [Abstract][Full Text] [Related]
6. First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. Palmer DS; McDonagh JL; Mitchell JB; van Mourik T; Fedorov MV J Chem Theory Comput; 2012 Sep; 8(9):3322-37. PubMed ID: 26605739 [TBL] [Abstract][Full Text] [Related]
7. Spatial decomposition of solvation free energy based on the 3D integral equation theory of molecular liquid: application to miniproteins. Yamazaki T; Kovalenko A J Phys Chem B; 2011 Jan; 115(2):310-8. PubMed ID: 21166382 [TBL] [Abstract][Full Text] [Related]
8. Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package. Gusarov S; Ziegler T; Kovalenko A J Phys Chem A; 2006 May; 110(18):6083-90. PubMed ID: 16671679 [TBL] [Abstract][Full Text] [Related]
9. In silico screening of bioactive and biomimetic solutes using Integral Equation Theory. Palmer DS; Chuev GN; Ratkova EL; Fedorov MV Curr Pharm Des; 2011; 17(17):1695-708. PubMed ID: 21619532 [TBL] [Abstract][Full Text] [Related]
10. Continuum solvation models in the linear interaction energy method. Carlsson J; Andér M; Nervall M; Aqvist J J Phys Chem B; 2006 Jun; 110(24):12034-41. PubMed ID: 16800513 [TBL] [Abstract][Full Text] [Related]
11. I-SOLV: a new surface-based empirical model for computing solvation free energies. Wang R; Lin F; Xu Y; Cheng T J Mol Graph Model; 2007 Jul; 26(1):368-77. PubMed ID: 17317248 [TBL] [Abstract][Full Text] [Related]
12. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method. Xie L; Liu H J Comput Chem; 2002 Nov; 23(15):1404-15. PubMed ID: 12370943 [TBL] [Abstract][Full Text] [Related]
13. Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model. Vorobjev YN; Almagro JC; Hermans J Proteins; 1998 Sep; 32(4):399-413. PubMed ID: 9726412 [TBL] [Abstract][Full Text] [Related]
14. Improving the performance of the coupled reference interaction site model-hyper-netted chain (RISM-HNC)/simulation method for free energy of solvation. Freedman H; Le L; Tuszynski JA; Truong TN J Phys Chem B; 2008 Feb; 112(8):2340-8. PubMed ID: 18251537 [TBL] [Abstract][Full Text] [Related]
15. Calculation of solvation free energies of charged solutes using mixed cluster/continuum models. Bryantsev VS; Diallo MS; Goddard WA J Phys Chem B; 2008 Aug; 112(32):9709-19. PubMed ID: 18646800 [TBL] [Abstract][Full Text] [Related]
16. The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators. Gallicchio E; Zhang LY; Levy RM J Comput Chem; 2002 Apr; 23(5):517-29. PubMed ID: 11948578 [TBL] [Abstract][Full Text] [Related]
17. Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid. da Silva G; Kennedy EM; Dlugogorski BZ J Phys Chem A; 2006 Oct; 110(39):11371-6. PubMed ID: 17004748 [TBL] [Abstract][Full Text] [Related]
18. Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study. Li Q; Gusarov S; Evoy S; Kovalenko A J Phys Chem B; 2009 Jul; 113(29):9958-67. PubMed ID: 19545155 [TBL] [Abstract][Full Text] [Related]
19. An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors. Ratkova EL; Chuev GN; Sergiievskyi VP; Fedorov MV J Phys Chem B; 2010 Sep; 114(37):12068-79. PubMed ID: 20804181 [TBL] [Abstract][Full Text] [Related]
20. [Advanced models based on the integral equation theory of molecular liquids for calculating the hydration of ions]. Chuev GN; Erofeeva SE; Sokolov VF Biofizika; 2007; 52(5):773-9. PubMed ID: 17969907 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]