GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid

• Published in: Soft matter Vol. 8; no. 37; pp. 9617 - 9627
• Main Authors: Dickson, Callum J., Rosso, Lula, Betz, Robin M., Walker, Ross C., Gould, Ian R.
• Format: Journal Article
• Language: English
• Published: 01.01.2012
• Subjects: Hydration; Lipids; Modular; Molecular dynamics; Order parameters; Phospholipids; Simulation; Stacks

Previous attempts to simulate phospholipid bilayers using the General Amber Force Field (GAFF) yielded many bilayer characteristics in agreement with experiment, however when using a tensionless NPT ensemble the bilayer is seen to compress to an undesirable extent resulting in low areas per lipid an...