Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
University of California, Irvine · National Institutes of Health · +3 more institutions
Abstract
A significant modification to the additive all-atom CHARMM lipid force field (FF) is developed and applied to phospholipid bilayers with both choline and ethanolamine containing head groups and with both saturated and unsaturated aliphatic chains. Motivated by the current CHARMM lipid FF (C27 and C27r) systematically yielding values of the surface area per lipid that are smaller than experimental estimates and gel-like structures of bilayers well above the gel transition temperature, selected torsional, Lennard-Jones and partial atomic charge parameters were modified by targeting both quantum mechanical (QM) and experimental data. QM calculations ranging from high-level ab initio calculations on small…
Citation impact
- FWCI
- 40.42
- Percentile
- 100%
- References
- 107
Authors
9- JBJeffery B. KlaudaCorresponding
University of California, Irvine, National Institutes of Health, University of Maryland, College Park, University of Maryland, Baltimore, National Heart Lung and Blood Institute
- RMRichard M. Venable
University of Maryland, College Park, National Heart Lung and Blood Institute, University of Maryland, Baltimore, University of California, Irvine, National Institutes of Health
- JAJ. Alfredo Freites
University of California, Irvine, University of Maryland, Baltimore, National Heart Lung and Blood Institute, National Institutes of Health, University of Maryland, College Park
- JWJoseph W. O’Connor
National Institutes of Health, University of Maryland, Baltimore, University of Maryland, College Park, National Heart Lung and Blood Institute, University of California, Irvine
- DJDouglas J. Tobias
University of California, Irvine, University of Maryland, College Park, National Heart Lung and Blood Institute, National Institutes of Health, University of Maryland, Baltimore
Topics & keywords
- POPC
- Chemistry
- Phosphatidylcholine
- Bilayer
- Lipid bilayer
- Ab initio
- Phospholipid
- Force field (fiction)
- Clean water and sanitation