TY - JOUR
T1 - SPICA Force Field for Lipid Membranes
T2 - Domain Formation Induced by Cholesterol
AU - Seo, Sangjae
AU - Shinoda, Wataru
N1 - Funding Information:
We thank Profs. M. Murata, G. Fiorin, and M. L. Klein for helpful discussions. This research was supported by JSPS KAKENHI Grant No. 16H06315 and also by MEXT as “Priority Issue on Post-K computer” (Building Innovative Drug Discovery Infrastructure Through Functional Control of Biomolecular Systems). Calculations were performed on the facilities of the Research Center for Computational Science, Okazaki, the Institute for Solid State Physics, the University of Tokyo, and in part on the K-computer hosted at the RIKEN Advanced Institute for Computational Science (Proposal Nos. hp170255 and hp180191).
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2019/1/8
Y1 - 2019/1/8
N2 - Heterogeneity is essential for multicomponent lipid membranes. Especially, sterol-induced domain formation in membranes has recently attracted attention because of its biological importance. To investigate such membrane domains at the molecular level, coarse-grained molecular dynamics (CG-MD) simulations are a promising approach since they allow one to consider the temporal and spatial scales involved in domain formation. In this work, we present a new CG force field, named SPICA, which can accurately predict domain formation within various lipids in membranes. The SPICA force field was developed as an extension of a previous CG model, known as SDK (Shinoda-DeVane-Klein), in which membrane properties such as tension, elasticity, and structure are well reproduced. By examining domain formation in a series of ternary lipid bilayers, we observed a separation into liquid-ordered and liquid-disordered phases fully consistent with experimental observations. Importantly, it is shown that the SPICA force field can detect the different phase behavior that results from subtle differences in the lipid composition of the bilayer.
AB - Heterogeneity is essential for multicomponent lipid membranes. Especially, sterol-induced domain formation in membranes has recently attracted attention because of its biological importance. To investigate such membrane domains at the molecular level, coarse-grained molecular dynamics (CG-MD) simulations are a promising approach since they allow one to consider the temporal and spatial scales involved in domain formation. In this work, we present a new CG force field, named SPICA, which can accurately predict domain formation within various lipids in membranes. The SPICA force field was developed as an extension of a previous CG model, known as SDK (Shinoda-DeVane-Klein), in which membrane properties such as tension, elasticity, and structure are well reproduced. By examining domain formation in a series of ternary lipid bilayers, we observed a separation into liquid-ordered and liquid-disordered phases fully consistent with experimental observations. Importantly, it is shown that the SPICA force field can detect the different phase behavior that results from subtle differences in the lipid composition of the bilayer.
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U2 - 10.1021/acs.jctc.8b00987
DO - 10.1021/acs.jctc.8b00987
M3 - Article
C2 - 30514078
AN - SCOPUS:85058897943
SN - 1549-9618
VL - 15
SP - 762
EP - 774
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 1
ER -