278 related articles for article (PubMed ID: 22897252)
1. Crystal lattice properties fully determine short-range interaction parameters for alkali and halide ions.
Mao AH; Pappu RV
J Chem Phys; 2012 Aug; 137(6):064104. PubMed ID: 22897252
[TBL] [Abstract][Full Text] [Related]
2. Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations.
Joung IS; Cheatham TE
J Phys Chem B; 2008 Jul; 112(30):9020-41. PubMed ID: 18593145
[TBL] [Abstract][Full Text] [Related]
3. Rational design of ion force fields based on thermodynamic solvation properties.
Horinek D; Mamatkulov SI; Netz RR
J Chem Phys; 2009 Mar; 130(12):124507. PubMed ID: 19334851
[TBL] [Abstract][Full Text] [Related]
4. Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water.
Reif MM; Hünenberger PH
J Chem Phys; 2011 Apr; 134(14):144104. PubMed ID: 21495739
[TBL] [Abstract][Full Text] [Related]
5. Ionic force field optimization based on single-ion and ion-pair solvation properties: going beyond standard mixing rules.
Fyta M; Netz RR
J Chem Phys; 2012 Mar; 136(12):124103. PubMed ID: 22462831
[TBL] [Abstract][Full Text] [Related]
6. Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures.
Li X; Tu Y; Tian H; Agren H
J Chem Phys; 2010 Mar; 132(10):104505. PubMed ID: 20232969
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. Kirkwood-Buff derived force field for alkali chlorides in simple point charge water.
Klasczyk B; Knecht V
J Chem Phys; 2010 Jan; 132(2):024109. PubMed ID: 20095665
[TBL] [Abstract][Full Text] [Related]
9. Ionic force field optimization based on single-ion and ion-pair solvation properties.
Fyta M; Kalcher I; Dzubiella J; Vrbka L; Netz RR
J Chem Phys; 2010 Jan; 132(2):024911. PubMed ID: 20095713
[TBL] [Abstract][Full Text] [Related]
10. Molecular dispersion energy parameters for alkali and halide ions in aqueous solution.
Reiser S; Deublein S; Vrabec J; Hasse H
J Chem Phys; 2014 Jan; 140(4):044504. PubMed ID: 25669552
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field.
Lamoureux G; Roux B
J Phys Chem B; 2006 Feb; 110(7):3308-22. PubMed ID: 16494345
[TBL] [Abstract][Full Text] [Related]
13. Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions.
Jensen KP; Jorgensen WL
J Chem Theory Comput; 2006 Nov; 2(6):1499-509. PubMed ID: 26627020
[TBL] [Abstract][Full Text] [Related]
14. Ion solvation in water from molecular dynamics simulation with the ABEEM/MM force field.
Yang ZZ; Li X
J Phys Chem A; 2005 Apr; 109(16):3517-20. PubMed ID: 16839014
[TBL] [Abstract][Full Text] [Related]
15. Properties of alkali-halide salt solutions about polarizable nanoparticle solutes for different ion models.
Wynveen A; Bresme F
J Chem Phys; 2010 Oct; 133(14):144706. PubMed ID: 20950029
[TBL] [Abstract][Full Text] [Related]
16. Force fields for divalent cations based on single-ion and ion-pair properties.
Mamatkulov S; Fyta M; Netz RR
J Chem Phys; 2013 Jan; 138(2):024505. PubMed ID: 23320702
[TBL] [Abstract][Full Text] [Related]
17. Calculation of Derivative Thermodynamic Hydration and Aqueous Partial Molar Properties of Ions Based on Atomistic Simulations.
Dahlgren B; Reif MM; Hünenberger PH; Hansen N
J Chem Theory Comput; 2012 Oct; 8(10):3542-64. PubMed ID: 26593002
[TBL] [Abstract][Full Text] [Related]
18. Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ions.
Reif MM; Hünenberger PH
J Chem Phys; 2011 Apr; 134(14):144103. PubMed ID: 21495738
[TBL] [Abstract][Full Text] [Related]
19. Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters.
Joung IS; Cheatham TE
J Phys Chem B; 2009 Oct; 113(40):13279-90. PubMed ID: 19757835
[TBL] [Abstract][Full Text] [Related]
20. Molecular mechanism of specific ion interactions between alkali cations and acetate anion in aqueous solution: a molecular dynamics study.
Annapureddy HV; Dang LX
J Phys Chem B; 2012 Jun; 116(25):7492-8. PubMed ID: 22663162
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
