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Coarse-grained ions without charges: reproducing the solvation structure of NaCl in water using short-ranged potentials.
DeMille RC, Molinero V. DeMille RC, et al. Among authors: molinero v. J Chem Phys. 2009 Jul 21;131(3):034107. doi: 10.1063/1.3170982. J Chem Phys. 2009. PMID: 19624181
A coarse-grained model of NaCl in water is presented where the ions are modeled without charge to avoid computationally challenging electrostatics. A monatomic model of water [V. Molinero and E. B. Moore, J. Phys. Chem. B 113, 4008 (2009)] is used as the basis for t …
A coarse-grained model of NaCl in water is presented where the ions are modeled without charge to avoid computationally challenging electros …
A methane-water model for coarse-grained simulations of solutions and clathrate hydrates.
Jacobson LC, Molinero V. Jacobson LC, et al. Among authors: molinero v. J Phys Chem B. 2010 Jun 3;114(21):7302-11. doi: 10.1021/jp1013576. J Phys Chem B. 2010. PMID: 20462253
Here we present such a coarse-grained molecular model of water and methane that represents each molecule by a single particle interacting through very short-range interaction potentials. The model is based on the monatomic model of water mW [Molinero, V.; Moore, E. …
Here we present such a coarse-grained molecular model of water and methane that represents each molecule by a single particle interacting th …
A coarse-grained model of DNA with explicit solvation by water and ions.
DeMille RC, Cheatham TE 3rd, Molinero V. DeMille RC, et al. Among authors: molinero v. J Phys Chem B. 2011 Jan 13;115(1):132-42. doi: 10.1021/jp107028n. Epub 2010 Dec 14. J Phys Chem B. 2011. PMID: 21155552 Free PMC article.
To this end, we combined two established CG models; the recently developed mW-ion model [DeMille, R. C.; Molinero, V. J. Chem. Phys. 2009, 131, 034107], which reproduces the structure of aqueous ionic solutions without electrostatic interactions, was coupled to the …
To this end, we combined two established CG models; the recently developed mW-ion model [DeMille, R. C.; Molinero, V. J. Chem. …
111 results