Capturing Membrane Phase Separation by Dual Resolution Molecular Dynamics Simulations
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Capturing Membrane Phase Separation by Dual Resolution Molecular Dynamics Simulations. / Liu, Yang; de Vries, Alex H.; Pezeshkian, Weria; Marrink, Siewert J.
I: Journal of Chemical Theory and Computation, Bind 17, Nr. 9, 14.09.2021, s. 5876-5884.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Capturing Membrane Phase Separation by Dual Resolution Molecular Dynamics Simulations
AU - Liu, Yang
AU - de Vries, Alex H.
AU - Pezeshkian, Weria
AU - Marrink, Siewert J.
PY - 2021/9/14
Y1 - 2021/9/14
N2 - Understanding the lateral organization in plasma membranes remains an open problem and is of great interest to many researchers. Model membranes consisting of coexisting domains are commonly used as simplified models of plasma membranes. The coarse-grained (CG) Martini force field has successfully captured spontaneous separation of ternary membranes into a liquid-disordered and a liquid-ordered domain. With all-atom (AA) models, however, phase separation is much harder to achieve due to the slow underlying dynamics. To remedy this problem, here, we apply the virtual site (VS) hybrid method on a ternary membrane composed of saturated lipids, unsaturated lipids, and cholesterol to investigate the phase separation. The VS scheme couples the two membrane leaflets at CG and AA resolution. We found that the rapid phase separation reached by the CG leaflet can accelerate and guide this process in the AA leaflet.
AB - Understanding the lateral organization in plasma membranes remains an open problem and is of great interest to many researchers. Model membranes consisting of coexisting domains are commonly used as simplified models of plasma membranes. The coarse-grained (CG) Martini force field has successfully captured spontaneous separation of ternary membranes into a liquid-disordered and a liquid-ordered domain. With all-atom (AA) models, however, phase separation is much harder to achieve due to the slow underlying dynamics. To remedy this problem, here, we apply the virtual site (VS) hybrid method on a ternary membrane composed of saturated lipids, unsaturated lipids, and cholesterol to investigate the phase separation. The VS scheme couples the two membrane leaflets at CG and AA resolution. We found that the rapid phase separation reached by the CG leaflet can accelerate and guide this process in the AA leaflet.
KW - FORCE-FIELD
KW - LIPID RAFTS
KW - MODEL
KW - MARTINI
KW - CHOLESTEROL
KW - ALGORITHM
KW - PROTEINS
KW - EQUILIBRIA
KW - ACTIVATION
KW - MOBILITY
U2 - 10.1021/acs.jctc.1c00151
DO - 10.1021/acs.jctc.1c00151
M3 - Journal article
C2 - 34165988
VL - 17
SP - 5876
EP - 5884
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 9
ER -
ID: 316752331