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United atom force field for phospholipid membranes: Constant pressure molecular dynamics simulation of dipalmitoylphosphatidicholine/water system
Author(s) -
Smondyrev Alexander M.,
Berkowitz Max L.
Publication year - 1999
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/(sici)1096-987x(19990415)20:5<531::aid-jcc5>3.0.co;2-3
Subject(s) - molecular dynamics , force field (fiction) , chemistry , phospholipid , bilayer , membrane , thermodynamics , phase (matter) , field (mathematics) , atom (system on chip) , lipid bilayer , crystallography , constant (computer programming) , crystal (programming language) , computational chemistry , chemical physics , physics , organic chemistry , mathematics , quantum mechanics , biochemistry , computer science , pure mathematics , programming language , embedded system
We refined the united atom field for the simulations of phospholipid membranes. To validate this potential we performed 1000‐ps constant pressure simulation of a dipalmitoylphosphatidicholine (DPPC) bilayer at T =50° C. The average area per head group (61.6±0.6) Å 2 obtained in our simulation agrees well with the measured one of (62.9±1.3) Å 2 . The calculated S CD order parameters for the Sn‐2 hydrocarbon tail also display a good agreement with the experiment. The conformations of head groups in our simulations of the liquid crystal phase are different than the ones observed in the crystal structure. ©1999 John Wiley & Sons, Inc. J Comput Chem 20, 531–545, 1999