A force field for naproxen

Abstract

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.

Keywords:

• force field
• ab initio
• pharmaceuticals
• interface

Acknowledgements

This work has been supported by the German Research Foundation DFG under project KR1598/26-1. Furthermore, the support by the regional computing centre cologne (RRZK) by high-performance computing power is acknowledged gratefully.

Notes

1. Present address: Chemical Physics Section, Department of Chemistry, Imperial College London, London SW7 2AZ, UK.

Additional information

Notes on contributors

Frank Römer

1