(178n) Development of the TraPPE Force Field for Phospholipids
- Conference: AIChE Annual Meeting
- Year: 2009
- Proceeding: 2009 Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Monday, November 9, 2009 - 6:00pm-8:00pm
In this work, the TraPPE force field is extended to phospholipids, with the target application being the simulation of lipid bilayers and vesicles, and their interactions with various ions and solvents. A variety of methods for the calculation of partial charge distributions from quantum chemical calculations are considered. Parameters such as area per lipid, order parameters and bilayer thickness are calculated and compared to experimental values. In the case of DPPC, the area per lipid predicted by the TraPPE force field is 62.2 A2 which is close to the experimental value of 62.9 A2. Addition data are presented for DMPC, POPC and POPS.