title: Visualization and comparison of molecular dynamics simulations of leukotriene C4, leukotriene D4, and leukotriene E4.
abstract: Molecular dynamics simulations of leukotriene C4 (LTC4), leukotriene D4 (LTD4), and leukotriene E4 (LTE4) were carried out, and the data were visualized in an animated video format. Three-dimensional ghost images show the positions of the heavy atoms of all three molecules throughout the simulations. The ghost images can be superimposed to give a single three-dimensional image in which the shapes of the most populated conformers of each molecule are apparent and can be compared. Leukotriene D4 was found to occupy mostly T-shaped conformations, while LTC4 occupied mostly cup-shaped conformations, and LTE4 occupied a wide range of conformations spanning the LTD4 and LTC4 types. Digital filtering and graphing of the internal geometries of the molecules as a function of time revealed differences in dynamic behavior. The results are discussed in light of current knowledge about leukotriene receptors.
authors.affiliation: Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana, 46285, USA.
authors.forename: D K
authors.initials: DK
authors.lastname: Herron
authors.forename: N G
authors.initials: NG
authors.lastname: Bollinger
authors.forename: M O
authors.initials: MO
authors.lastname: Chaney
authors.forename: A D
authors.initials: AD
authors.lastname: Varshavsky
authors.forename: J B
authors.initials: JB
authors.lastname: Yost
authors.forename: W R
authors.initials: WR
authors.lastname: Sherman
authors.forename: J A
authors.initials: JA
authors.lastname: Thingvold
mesh_terms: D003196:Computer Graphics; D003198:Computer Simulation; D017997:Leukotriene C4 / Q000737:chemistry*; D017998:Leukotriene D4 / Q000737:chemistry*; D017999:Leukotriene E4 / Q000737:chemistry*; D008958:Models, Molecular; D009038:Motion; D012996:Solutions; D014867:Water / Q000737:chemistry
chemical_list: D012996:Solutions; D014867:Water; D017997:Leukotriene C4; D017998:Leukotriene D4; D017999:Leukotriene E4