29 related articles for article (PubMed ID: 34467756)
1. 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]
2. Taking into Account the Ion-induced Dipole Interaction in the Nonbonded Model of Ions.
Li P; Merz KM
J Chem Theory Comput; 2014 Jan; 10(1):289-297. PubMed ID: 24659926
[TBL] [Abstract][Full Text] [Related]
3. 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]
4. 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]
5. Thermodynamics of Metal-Acetate Interactions.
Jafari M; Li Z; Song LF; Sagresti L; Brancato G; Merz KM
J Phys Chem B; 2024 Jan; 128(3):684-697. PubMed ID: 38226860
[TBL] [Abstract][Full Text] [Related]
6. Binding of Phosphate Species to Ca
Koca Fındık B; Jafari M; Song LF; Li Z; Aviyente V; Merz KM
J Chem Theory Comput; 2024 May; 20(10):4298-4307. PubMed ID: 38718258
[TBL] [Abstract][Full Text] [Related]
7. Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field.
Baker CM; Lopes PE; Zhu X; Roux B; Mackerell AD
J Chem Theory Comput; 2010 Mar; 6(4):1181-1198. PubMed ID: 20401166
[TBL] [Abstract][Full Text] [Related]
8. Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties.
Grotz KK; Cruz-León S; Schwierz N
J Chem Theory Comput; 2021 Apr; 17(4):2530-2540. PubMed ID: 33720710
[TBL] [Abstract][Full Text] [Related]
9. Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization.
Cerutti DS; Rice JE; Swope WC; Case DA
J Phys Chem B; 2013 Feb; 117(8):2328-38. PubMed ID: 23379664
[TBL] [Abstract][Full Text] [Related]
10. Modeling Lanthanide Ions in Solution: A Versatile Force Field in Aqueous and Organic Solvents.
Duvail M; Moreno Martinez D; Žiberna L; Guillam E; Dufrêche JF; Guilbaud P
J Chem Theory Comput; 2024 Feb; 20(3):1282-1292. PubMed ID: 38221754
[TBL] [Abstract][Full Text] [Related]
11. Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations.
Miller MS; Lay WK; Li S; Hacker WC; An J; Ren J; Elcock AH
J Chem Theory Comput; 2017 Apr; 13(4):1812-1826. PubMed ID: 28296391
[TBL] [Abstract][Full Text] [Related]
12. Force Field Parameterization of Actinyl Molecular Cations Using the 12-6-4 Model.
Moreno Martinez D; Guillaumont D; Guilbaud P
J Chem Inf Model; 2022 May; 62(10):2432-2445. PubMed ID: 35537184
[TBL] [Abstract][Full Text] [Related]
13. Building Water Models Compatible with Charge Scaling Molecular Dynamics.
Cruces Chamorro V; Jungwirth P; Martinez-Seara H
J Phys Chem Lett; 2024 Mar; 15(10):2922-2928. PubMed ID: 38451169
[TBL] [Abstract][Full Text] [Related]
14. The performance of OPC and OPC3 water models in predictions of 2D structures under nanoconfinement.
Wei L; Li X; Bai Q; Kang J; Song J; Zhu S; Shen L; Wang H; Zhu C; Fang W
J Chem Phys; 2024 Apr; 160(16):. PubMed ID: 38661199
[TBL] [Abstract][Full Text] [Related]
15. Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts.
Seiferth D; Tucker SJ; Biggin PC
Phys Chem Chem Phys; 2023 Jul; 25(26):17596-17608. PubMed ID: 37365974
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. 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]
18. 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]
19. 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]
20.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
[Next] [New Search]