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Simulations of lipid crystals: Characterization of potential energy functions and parameters for lecithin molecules
Author(s) -
Stouch Terry R.,
Ward Keith B.,
Altieri Amanda,
Hagler Arnold T.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120816
Subject(s) - molecular dynamics , molecule , force field (fiction) , isotropy , chemical physics , characterization (materials science) , potential energy , lecithin , crystal (programming language) , chemistry , thermal , computational chemistry , materials science , thermodynamics , physics , classical mechanics , nanotechnology , organic chemistry , chromatography , computer science , quantum mechanics , programming language
We evaluate an empirical potential energy function and associated parameters for classical molecular dynamics simulations of lecithins, a common class of lipid. The physical accuracy of the force field was tested through its application to molecular dynamics simulations of the known crystal structures of lipid molecules. Average atomic positions and molecular conformation are well maintained during the simulations despite considerable thermal motion. Calculated isotropic temperature factors correlate highly with those from experiment.