A Novel Method for the Investigation of Liquid/Liquid Distribution Coefficients and Interface Permeabilities Applied to the Water-Octanol-Drug System

A new method for determining the interfa

A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid–vapor interface of water

✍ Lívia B. Pártay; György Hantal; Pál Jedlovszky; Árpád Vincze; George Horvai 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 777 KB

## Abstract A new method is presented to identify the truly interfacial molecules at fluid/fluid interfaces seen at molecular resolution, a situation that regularly occurs in computer simulations. In the new method, the surface is scanned by moving a probe sphere of a given radius along a large set