1682 related articles for article (PubMed ID: 17291029)
1. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
Mobley DL; Dumont E; Chodera JD; Dill KA
J Phys Chem B; 2007 Mar; 111(9):2242-54. PubMed ID: 17291029
[TBL] [Abstract][Full Text] [Related]
2. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
Arnautova YA; Jagielska A; Scheraga HA
J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
[TBL] [Abstract][Full Text] [Related]
3. Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.
Shirts MR; Pande VS
J Chem Phys; 2005 Apr; 122(13):134508. PubMed ID: 15847482
[TBL] [Abstract][Full Text] [Related]
4. Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability.
Warren GL; Patel S
J Chem Phys; 2007 Aug; 127(6):064509. PubMed ID: 17705614
[TBL] [Abstract][Full Text] [Related]
5. Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration.
Swope WC; Horn HW; Rice JE
J Phys Chem B; 2010 Jul; 114(26):8631-45. PubMed ID: 20540502
[TBL] [Abstract][Full Text] [Related]
6. Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters.
Geerke DP; van Gunsteren WF
J Phys Chem B; 2007 Jun; 111(23):6425-36. PubMed ID: 17508737
[TBL] [Abstract][Full Text] [Related]
7. Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
Udier-Blagović M; Morales De Tirado P; Pearlman SA; Jorgensen WL
J Comput Chem; 2004 Aug; 25(11):1322-32. PubMed ID: 15185325
[TBL] [Abstract][Full Text] [Related]
8. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
Patel SA; Brooks CL
J Chem Phys; 2006 May; 124(20):204706. PubMed ID: 16774363
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model.
Zhao DX; Yu L; Gong LD; Liu C; Yang ZZ
J Chem Phys; 2011 May; 134(19):194115. PubMed ID: 21599052
[TBL] [Abstract][Full Text] [Related]
11. In silico prediction of drug solubility: 4. Will simple potentials suffice?
Lüder K; Lindfors L; Westergren J; Nordholm S; Persson R; Pedersen M
J Comput Chem; 2009 Sep; 30(12):1859-71. PubMed ID: 19115279
[TBL] [Abstract][Full Text] [Related]
12. Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation.
Jakalian A; Jack DB; Bayly CI
J Comput Chem; 2002 Dec; 23(16):1623-41. PubMed ID: 12395429
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations.
Mo Y; Gao J
J Phys Chem B; 2006 Feb; 110(7):2976-80. PubMed ID: 16494296
[TBL] [Abstract][Full Text] [Related]
15. Accuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution.
Tang E; Di Tommaso D; de Leeuw NH
Phys Chem Chem Phys; 2010 Nov; 12(41):13804-15. PubMed ID: 20862433
[TBL] [Abstract][Full Text] [Related]
16. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
Patel S; Mackerell AD; Brooks CL
J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
[TBL] [Abstract][Full Text] [Related]
17. Communication: Quantum polarized fluctuating charge model: a practical method to include ligand polarizability in biomolecular simulations.
Kimura SR; Rajamani R; Langley DR
J Chem Phys; 2011 Dec; 135(23):231101. PubMed ID: 22191857
[TBL] [Abstract][Full Text] [Related]
18. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
Izvekov S; Voth GA
J Phys Chem B; 2005 Apr; 109(14):6573-86. PubMed ID: 16851738
[TBL] [Abstract][Full Text] [Related]
19. Hydration free energies using semiempirical quantum mechanical Hamiltonians and a continuum solvent model with multiple atomic-type parameters.
Anisimov VM; Cavasotto CN
J Phys Chem B; 2011 Jun; 115(24):7896-905. PubMed ID: 21585215
[TBL] [Abstract][Full Text] [Related]
20. MST continuum study of the hydration free energies of monovalent ionic species.
Curutchet C; Bidon-Chanal A; Soteras I; Orozco M; Luque FJ
J Phys Chem B; 2005 Mar; 109(8):3565-74. PubMed ID: 16851394
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
