title: Training and Validation of a Liquid-Crystalline Phospholipid Bilayer Force Field.
abstract: We present a united-atom model (gb-fb15) for the molecular dynamics simulation of hydrated liquid-crystalline dipalmitoylphosphatidylcholine (DPPC) phospholipid bilayers. This model was constructed through the parameter-space minimization of a regularized least-squares objective function via the ForceBalance method. The objective function was computed using a training set of experimental bilayer area per lipid and deuterium order parameter. This model was validated by comparison to experimental volume per lipid, X-ray scattering form factor, thermal area expansivity, area compressibility modulus, and lipid lateral diffusion coefficient. These comparisons demonstrate that gb-fb15 is robust to temperature variation and an improvement over the original model for both the training and validation properties.
authors: Keri A
authors: KA
authors: McKiernan
authors: Department of Chemistry, University of California-Davis , Davis, California 95618, United States.
authors: Lee-Ping
authors: LP
authors: Wang
authors: Vijay S
authors: VS
authors: Pande
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D003903:Deuterium / Q000737:chemistry; D008051:Lipid Bilayers / Q000737:chemistry* / Q000378:metabolism; D050866:Liquid Crystals / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D013696:Temperature
chemical_list: D008051:Lipid Bilayers; D015060:1,2-Dipalmitoylphosphatidylcholine; D003903:Deuterium