A force field for naproxen

作者：Roemer Frank; Kraska Thomas^*

来源：Molecular Simulation, 2012, 38(2): 152-160.

DOI：10.1080/08927022.2011.608847

• force field
• ab initio
• pharmaceuticals
• interface

A united-atom potential model for naproxen suitable for molecular dynamics (MD) simulation has been developed. The charge distribution is approximated by point charges obtained from ab initio calculations using the CHELPG method. Also the intramolecular interactions such as bond and angle vibration, and the torsion potential are obtained from ab initio calculations. The dispersive interaction contribution is taken from the literature. By MD simulation using a naproxen film in slap geometry, the temperature dependence of the density, surface tension and self-diffusion coefficient as well as the melting temperature for the developed potential model are obtained.

• 出版日期2012