Solvation of [N3.sup.-] at the water surface: The polarizable continuum model approach
Article Abstract:
A new quantum mechanical model is described to introduce Pauli repulsion interaction between a molecular solute and the surrounding solvent in the framework of the Polarizable Continuum Model. The new model is derived to allow naturally for a position-dependent solvent density, which makes it possible to employ the derived expression for the calculation of molecular properties at the interface between two different dielectrics.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
How to model solvation of peptides? Insights from a quantum-mechanical and molecular dynamics study of N-methylacetamide. 1. Geometries, infrared, and ultraviolet spectra in water
Article Abstract:
The solvation in peptides using quantum-mechanical and classical approaches is studied. The peptide is modeled as its simplest analogue, namely, N-methyl-acetamide, and the effects of the solvent are introduced at three different levels for example through a continuum description, using solute-solvent clusters, and using the same clusters embedded in an external continuum.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. (super 15)N and (super 17)O nuclear shielding in water and in aceton
Article Abstract:
A study reveals that N-methyl acetamide is used to model the specific features of solvation of the peptide linkage. The results indicate, identify and characterize different aspects of solvation and outline a possible computational strategy to describe the dynamic and static effects due to bulk and specific peptide solvent interaction.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Solvation dynamics at the water/zirconia interface: Molecular dynamics simulations. Electron-stimulated desorption of H(super +), H(sub 2)(super +), OH(super +), and H(super +)(H2O)(sub n) from water-covered zirconia surfaces
- Abstracts: Methanol adsorption on the [beta]-[Ga.sub.2][O.sub.3] surface with oxygen vacancies: Theoretical and experimental approach
- Abstracts: Molecular simulation of the free surface order in NLC samples. Role of delocalized electrons in polyaniline nematogen cyanobiphenyls interaction
- Abstracts: Formation of Schottky defects at the surface of MgO, TiO2, and SnO2: A comparitive density functional theoretical study
- Abstracts: Formation of Schottky defects at the surface of MgO, TiO2, and SnO2: A comparitive density functional theoretical study. part 2