A Multi-Scale Approach to Membrane Remodeling Processes
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A Multi-Scale Approach to Membrane Remodeling Processes. / Pezeshkian, Weria; Konig, Melanie; Marrink, Siewert J.; Ipsen, John H.
I: Frontiers in Molecular Biosciences, Bind 6, 59, 23.07.2019.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - A Multi-Scale Approach to Membrane Remodeling Processes
AU - Pezeshkian, Weria
AU - Konig, Melanie
AU - Marrink, Siewert J.
AU - Ipsen, John H.
PY - 2019/7/23
Y1 - 2019/7/23
N2 - We present a multi-scale simulation procedure to describe membrane-related biological processes that span over a wide range of length scales. At macroscopic length-scale, a membrane is described as a flexible thin film modeled by a dynamic triangulated surface with its spatial conformations governed by an elastic energy containing only a few model parameters. An implicit protein model allows us to include complex effects of membrane-protein interactions in the macroscopic description. The gist of this multi-scale approach is a scheme to calibrate the implicit protein model using finer scale simulation techniques e.g., all atom and coarse grain molecular dynamics. We previously used this approach and properly described the formation of membrane tubular invaginations upon binding of B-subunit of Shiga toxin. Here, we provide a perspective of our multi-scale approach, summarizing its main features and sketching possible routes for future development.
AB - We present a multi-scale simulation procedure to describe membrane-related biological processes that span over a wide range of length scales. At macroscopic length-scale, a membrane is described as a flexible thin film modeled by a dynamic triangulated surface with its spatial conformations governed by an elastic energy containing only a few model parameters. An implicit protein model allows us to include complex effects of membrane-protein interactions in the macroscopic description. The gist of this multi-scale approach is a scheme to calibrate the implicit protein model using finer scale simulation techniques e.g., all atom and coarse grain molecular dynamics. We previously used this approach and properly described the formation of membrane tubular invaginations upon binding of B-subunit of Shiga toxin. Here, we provide a perspective of our multi-scale approach, summarizing its main features and sketching possible routes for future development.
KW - dynamic triangulated surfaces
KW - Martini coarse-grain simulation
KW - Shiga toxin
KW - imulation of continuum model
KW - membrane remodeling
KW - implicit protein model
KW - LIPID-BILAYERS
KW - CURVATURE
KW - MODEL
U2 - 10.3389/fmolb.2019.00059
DO - 10.3389/fmolb.2019.00059
M3 - Journal article
VL - 6
JO - Frontiers in Molecular Biosciences
JF - Frontiers in Molecular Biosciences
SN - 2296-889X
M1 - 59
ER -
ID: 316817466