Recharging your fats: CHARMM36 parameters for neutral lipids triacylglycerol and diacylglycerol.

ABSTRACT: Neutral lipids (NLs) are an abundant class of cellular lipids. They are characterized by the total lack of charged chemical groups in their structure, and, as a consequence, they play a major role in intracellular lipid storage. NLs that carry a glycerol backbone, such as triacylglycerols (TGs) and diacylglycerols (DGs), are also involved in the biosynthetic pathway of cellular phospholipids, and they have recently been the subject of numerous structural investigations by means of atomistic molecular dynamics simulations. However, conflicting results on the physicochemical behavior of NLs were observed depending on the nature of the atomistic force field used. Here, we show that current phospholipid-derived CHARMM36 parameters for DGs and TGs cannot adequately reproduce interfacial propert

SUBMITTER: Campomanes P 

PROVIDER: S-EPMC8651513 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature