265 related articles for article (PubMed ID: 33538599)
1. Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.
Sengupta A; Li Z; Song LF; Li P; Merz KM
J Chem Inf Model; 2021 Feb; 61(2):869-880. PubMed ID: 33538599
[TBL] [Abstract][Full Text] [Related]
2. Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.
Li Z; Song LF; Li P; Merz KM
J Chem Theory Comput; 2020 Jul; 16(7):4429-4442. PubMed ID: 32510956
[TBL] [Abstract][Full Text] [Related]
3. Rational Design of Nonbonded Point Charge Models for Monovalent Ions with Lennard-Jones 12-6 Potential.
Qiu Y; Jiang Y; Zhang Y; Zhang H
J Phys Chem B; 2021 Dec; 125(49):13502-13518. PubMed ID: 34860517
[TBL] [Abstract][Full Text] [Related]
4. Rational Design of Nonbonded Point Charge Models for Highly Charged Metal Cations with Lennard-Jones 12-6 Potential.
Zhang Y; Jiang Y; Qiu Y; Zhang H
J Chem Inf Model; 2021 Sep; 61(9):4613-4629. PubMed ID: 34467756
[TBL] [Abstract][Full Text] [Related]
5. Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model.
Li P; Song LF; Merz KM
J Chem Theory Comput; 2015 Apr; 11(4):1645-57. PubMed ID: 26574374
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Parametrization of Trivalent and Tetravalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.
Li Z; Song LF; Li P; Merz KM
J Chem Theory Comput; 2021 Apr; 17(4):2342-2354. PubMed ID: 33793233
[TBL] [Abstract][Full Text] [Related]
8. Rational Design of Nonbonded Point Charge Models for Divalent Metal Cations with Lennard-Jones 12-6 Potential.
Zhang Y; Jiang Y; Peng J; Zhang H
J Chem Inf Model; 2021 Aug; 61(8):4031-4044. PubMed ID: 34313132
[TBL] [Abstract][Full Text] [Related]
9. Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent.
Li P; Roberts BP; Chakravorty DK; Merz KM
J Chem Theory Comput; 2013 Jun; 9(6):2733-2748. PubMed ID: 23914143
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations.
Döpke MF; Moultos OA; Hartkamp R
J Chem Phys; 2020 Jan; 152(2):024501. PubMed ID: 31941316
[TBL] [Abstract][Full Text] [Related]
12. Correction to "Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models".
Sengupta A; Li Z; Song LF; Li P; Merz KM
J Chem Inf Model; 2021 Jul; 61(7):3734-3735. PubMed ID: 34180237
[No Abstract] [Full Text] [Related]
13. Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models.
Zhang H; Yin C; Jiang Y; van der Spoel D
J Chem Inf Model; 2018 May; 58(5):1037-1052. PubMed ID: 29648448
[TBL] [Abstract][Full Text] [Related]
14. Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D.
Grotz KK; Schwierz N
J Chem Theory Comput; 2022 Jan; 18(1):526-537. PubMed ID: 34881568
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. 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]
17. Similarities and Differences between Na
Kolesnikov ES; Gushchin IY; Zhilyaev PA; Onufriev AV
J Chem Theory Comput; 2021 Nov; 17(11):7246-7259. PubMed ID: 34633813
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Parameterization of highly charged metal ions using the 12-6-4 LJ-type nonbonded model in explicit water.
Li P; Song LF; Merz KM
J Phys Chem B; 2015 Jan; 119(3):883-95. PubMed ID: 25145273
[TBL] [Abstract][Full Text] [Related]
20. Impacts of targeting different hydration free energy references on the development of ion potentials.
Fan K; Zhang Y; Qiu Y; Zhang H
Phys Chem Chem Phys; 2022 Jul; 24(26):16244-16262. PubMed ID: 35758314
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
