Ontology highlight
ABSTRACT:
SUBMITTER: Madej BD
PROVIDER: S-EPMC5079186 | biostudies-literature | 2015 Sep
REPOSITORIES: biostudies-literature
Madej Benjamin D BD Gould Ian R IR Walker Ross C RC
The journal of physical chemistry. B 20150911 38
The Amber Lipid14 force field is expanded to include cholesterol parameters for all-atom cholesterol and lipid bilayer molecular dynamics simulations. The General Amber and Lipid14 force fields are used as a basis for assigning atom types and basic parameters. A new RESP charge derivation for cholesterol is presented, and tail parameters are adapted from Lipid14 alkane tails. 1,2-Dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), and 1-palmitoyl-2-ol ...[more]