A systematic molecular dynamics simulation study of temperature dependent bilayer structural properties

• Published in: Biochimica et biophysica acta Vol. 1838; no. 10; pp. 2520 - 2529
• Main Authors: Zhuang, Xiaohong, Makover, Judah R., Im, Wonpil, Klauda, Jeffery B.
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.10.2014
• Subjects: Bilayer structure; Force field accuracy; Hot Temperature; Lipid bilayer; Lipid Bilayers - chemistry; Liquid Crystals - chemistry; Molecular dynamics; Molecular Dynamics Simulation; Phosphatidylcholines - chemistry; Lipid bilayer; Molecular dynamics; Force field accuracy; Bilayer structure

Although lipid force fields (FFs) used in molecular dynamics (MD) simulations have proved to be accurate, there has not been a systematic study on their accuracy over a range of temperatures. Motivated by the X-ray and neutron scattering measurements of common phosphatidylcholine (PC) bilayers (Kuče...