382 related articles for article (PubMed ID: 28068769)
1. High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials.
Lu J; Jacobson LC; Perez Sirkin YA; Molinero V
J Chem Theory Comput; 2017 Jan; 13(1):245-264. PubMed ID: 28068769
[TBL] [Abstract][Full Text] [Related]
2. Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake.
Lu J; Miller C; Molinero V
Phys Chem Chem Phys; 2017 Jul; 19(27):17698-17707. PubMed ID: 28653074
[TBL] [Abstract][Full Text] [Related]
3. Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations.
Dong D; Zhang W; Barnett A; Lu J; Van Duin ACT; Molinero V; Bedrov D
Polymers (Basel); 2018 Nov; 10(11):. PubMed ID: 30961214
[TBL] [Abstract][Full Text] [Related]
4. Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization.
Lu J; Qiu Y; Baron R; Molinero V
J Chem Theory Comput; 2014 Sep; 10(9):4104-20. PubMed ID: 26588552
[TBL] [Abstract][Full Text] [Related]
5. Vapor Pressure of Aqueous Solutions of Electrolytes Reproduced with Coarse-Grained Models without Electrostatics.
Perez Sirkin YA; Factorovich MH; Molinero V; Scherlis DA
J Chem Theory Comput; 2016 Jun; 12(6):2942-9. PubMed ID: 27196963
[TBL] [Abstract][Full Text] [Related]
6. Coarse-grained ions without charges: reproducing the solvation structure of NaCl in water using short-ranged potentials.
DeMille RC; Molinero V
J Chem Phys; 2009 Jul; 131(3):034107. PubMed ID: 19624181
[TBL] [Abstract][Full Text] [Related]
7. Mixing MARTINI: electrostatic coupling in hybrid atomistic-coarse-grained biomolecular simulations.
Wassenaar TA; Ingólfsson HI; Priess M; Marrink SJ; Schäfer LV
J Phys Chem B; 2013 Apr; 117(13):3516-30. PubMed ID: 23406326
[TBL] [Abstract][Full Text] [Related]
8. A coarse-grained model of DNA with explicit solvation by water and ions.
DeMille RC; Cheatham TE; Molinero V
J Phys Chem B; 2011 Jan; 115(1):132-42. PubMed ID: 21155552
[TBL] [Abstract][Full Text] [Related]
9. The CUMULUS coarse graining method: transferable potentials for water and solutes.
van Hoof B; Markvoort AJ; van Santen RA; Hilbers PA
J Phys Chem B; 2011 Aug; 115(33):10001-12. PubMed ID: 21740053
[TBL] [Abstract][Full Text] [Related]
10. Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites.
Rzepiela AJ; Louhivuori M; Peter C; Marrink SJ
Phys Chem Chem Phys; 2011 Jun; 13(22):10437-48. PubMed ID: 21494747
[TBL] [Abstract][Full Text] [Related]
11. On Atomistic and Coarse-Grained Models for C60 Fullerene.
Monticelli L
J Chem Theory Comput; 2012 Apr; 8(4):1370-8. PubMed ID: 26596752
[TBL] [Abstract][Full Text] [Related]
12. Coarse-grained model of nanoscale segregation, water diffusion, and proton transport in Nafion membranes.
Vishnyakov A; Mao R; Lee MT; Neimark AV
J Chem Phys; 2018 Jan; 148(2):024108. PubMed ID: 29331134
[TBL] [Abstract][Full Text] [Related]
13. Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study.
Aryal D; Ganesan V
J Chem Phys; 2018 Dec; 149(22):224902. PubMed ID: 30553263
[TBL] [Abstract][Full Text] [Related]
14. Transferable coarse-grained model for perfluorosulfonic acid polymer membranes.
Kuo AT; Okazaki S; Shinoda W
J Chem Phys; 2017 Sep; 147(9):094904. PubMed ID: 28886657
[TBL] [Abstract][Full Text] [Related]
15. Transferability of coarse-grained force fields: the polymer case.
Carbone P; Varzaneh HA; Chen X; Müller-Plathe F
J Chem Phys; 2008 Feb; 128(6):064904. PubMed ID: 18282071
[TBL] [Abstract][Full Text] [Related]
16. Coarse-Grained Model Incorporating Short- and Long-Range Effective Potentials for the Fast Simulation of Micelle Formation in Solutions of Ionic Surfactants.
Peroukidis SD; Stott IP; Mavrantzas VG
J Phys Chem B; 2022 Jul; 126(29):5555-5569. PubMed ID: 35838193
[TBL] [Abstract][Full Text] [Related]
17. A simple, efficient polarizable coarse-grained water model for molecular dynamics simulations.
Riniker S; van Gunsteren WF
J Chem Phys; 2011 Feb; 134(8):084110. PubMed ID: 21361530
[TBL] [Abstract][Full Text] [Related]
18. Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions.
Shen JW; Li C; van der Vegt NF; Peter C
J Chem Theory Comput; 2011 Jun; 7(6):1916-27. PubMed ID: 26596452
[TBL] [Abstract][Full Text] [Related]
19. How short is too short for the interactions of a water potential? Exploring the parameter space of a coarse-grained water model using uncertainty quantification.
Jacobson LC; Kirby RM; Molinero V
J Phys Chem B; 2014 Jul; 118(28):8190-202. PubMed ID: 24605768
[TBL] [Abstract][Full Text] [Related]
20. Improved accuracy of hybrid atomistic/coarse-grained simulations using reparametrised interactions.
Renevey A; Riniker S
J Chem Phys; 2017 Mar; 146(12):124131. PubMed ID: 28388132
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
