A dynamical all-atom surktce-consrminsd model [or simulation or ions in polar solvrnrs is presented. This model. which is based on the previously proposed SCSSD modtl. conccnlrarcs on the key elccwosrnric aspecl or solvent polarization. The constraint or the model ensure thal the polarizalion and ol
Solute-solute solvent-induced interaction: molecular dynamics simulation of a mixed model system in water
✍ Scribed by F. Brugè; G. Cottone; S.L. Fornili
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 557 KB
- Volume
- 235
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Previous simulations of aqueous solutions of immobilized pairs of simple hydrophilic or hydrophobic model solutes have been extended to consider a mixed hydrophobic-hydrophilic pair. Results show that the replacement of a hydrophilic group with a hydrophobic group can induce relevant changes in the solvent-induced forces acting on the solutes.
📜 SIMILAR VOLUMES
A combined ab initio density functional and classical molecular dynamics simulation is carried out for a quantum water molecule in aquaeous solution. The dipole moment and ground state energy are obtained for SPC and TIP3P water models. Both local spin density and Perdew nonlocal fimctionals are use