Coupling field theory with continuum mechanics: A simulation of domain formation in giant unilamellar vesicles

被引:67
作者
Ayton, GS
McWhirter, JL
McMurtry, P
Voth, GA [1 ]
机构
[1] Univ Utah, Ctr Biophys Modeling & Simulat, Salt Lake City, UT 84112 USA
[2] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
[3] Univ Utah, Dept Mech Engn, Salt Lake City, UT 84112 USA
关键词
D O I
10.1529/biophysj.105.059436
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
a46 Domain formation is modeled on the surface of giant unilamellar vesicles using a Landau field theory model for phase coexistence coupled to elastic deformation mechanics ( e. g., membrane curvature). Smooth particle applied mechanics, a form of smoothed particle continuum mechanics, is used to solve either the time-dependent Landau-Ginzburg or Cahn-Hilliard free-energy models for the composition dynamics. At the same time, the underlying elastic membrane is modeled using smooth particle applied mechanics, resulting in a unified computational scheme capable of treating the response of the composition fields to arbitrary deformations of the vesicle and vice versa. The results indicate that curvature coupling, along with the field theory model for composition free energy, gives domain formations that are correlated with surface defects on the vesicle. In the case that external deformations are included, the domain structures are seen to respond to such deformations. The present simulation capability provides a significant step forward toward the simulation of realistic cellular membrane processes.
引用
收藏
页码:3855 / 3869
页数:15
相关论文
共 58 条
[1]   Bridging microscopic and mesoscopic simulations of lipid bilayers [J].
Ayton, G ;
Voth, GA .
BIOPHYSICAL JOURNAL, 2002, 83 (06) :3357-3370
[2]   Calculating the bulk modulus for a lipid bilayer with nonequilibrium molecular dynamics simulation [J].
Ayton, G ;
Smondyrev, AM ;
Bardenhagen, SG ;
McMurtry, P ;
Voth, GA .
BIOPHYSICAL JOURNAL, 2002, 82 (03) :1226-1238
[3]   Interfacing molecular dynamics and macro-scale simulations for lipid bilayer vesicles [J].
Ayton, G ;
Smondyrev, AM ;
Bardenhagen, SG ;
McMurtry, P ;
Voth, GA .
BIOPHYSICAL JOURNAL, 2002, 83 (02) :1026-1038
[4]   Simulation of Biomolecular Systems at Multiple Length and Time Scales [J].
Ayton, Gary S. ;
Voth, Gregory A. .
INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 2004, 2 (02) :291-311
[5]   Two photon fluorescence microscopy of coexisting lipid domains in giant unilamellar vesicles of binary phospholipid mixtures [J].
Bagatolli, LA ;
Gratton, E .
BIOPHYSICAL JOURNAL, 2000, 78 (01) :290-305
[6]   Imaging coexisting fluid domains in biomembrane models coupling curvature and line tension [J].
Baumgart, T ;
Hess, ST ;
Webb, WW .
NATURE, 2003, 425 (6960) :821-824
[7]   Variational formulation for the smooth particle hydrodynamics (SPH) simulation of fluid and solid problems [J].
Bonet, J ;
Kulasegaram, S ;
Rodriguez-Paz, M ;
Profit, M .
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 2004, 193 (12-14) :1245-1256
[8]   A simplified approach to enhance the performance of smooth particle hydrodynamics methods [J].
Bonet, J ;
Kulasegaram, S .
APPLIED MATHEMATICS AND COMPUTATION, 2002, 126 (2-3) :133-155
[9]   Solvent-free simulations of fluid membrane bilayers [J].
Brannigan, G ;
Brown, FLH .
JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (02) :1059-1071
[10]   Regulation of protein mobility via thermal membrane undulations [J].
Brown, FLH .
BIOPHYSICAL JOURNAL, 2003, 84 (02) :842-853