Implicit Solvation Parameters Derived from Explicit Water Forces in Large-Scale Molecular Dynamics Simulations

Implicit solvation is a mean force approach to model solvent forces acting on a solute molecule. It is frequently used in molecular simulations to reduce the computational cost of solvent treatment. In the first instance, the free energy of solvation and the associated solvent–solute forces can be a...

Descripción completa

Detalles Bibliográficos
Autores principales: Kleinjung, Jens, Scott, Walter R. P., Allison, Jane R., van Gunsteren, Wilfred F., Fraternali, Franca
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2012
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3503459/
https://www.ncbi.nlm.nih.gov/pubmed/23180979
http://dx.doi.org/10.1021/ct200390j

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3503459/
https://www.ncbi.nlm.nih.gov/pubmed/23180979
http://dx.doi.org/10.1021/ct200390j

Ejemplares similares