CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids.
Yu Y, Krämer A, Venable RM, Brooks BR, Klauda JB, Pastor RW.
Yu Y, et al.
J Chem Theory Comput. 2021 Mar 9;17(3):1581-1595. doi: 10.1021/acs.jctc.0c01327. Epub 2021 Feb 23.
J Chem Theory Comput. 2021.
PMID: 33620194
Free PMC article.
Long-range Lennard-Jones (LJ) interactions have been incorporated into the CHARMM36 (C36) lipid force field (FF) using the LJ particle-mesh Ewald (LJ-PME) method in order to remove the inconsistency of bilayer and monolayer properties arising from the exclusion of long-range disp …
Long-range Lennard-Jones (LJ) interactions have been incorporated into the CHARMM36 (C36) lipid force field (FF) using the LJ particle-mesh …