Computational modeling of realistic cell membranes

SJ Marrink, V Corradi, PCT Souza, HI Ingolfsson… - Chemical …, 2019 - ACS Publications
Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …

[HTML][HTML] Simulating realistic membrane shapes

W Pezeshkian, SJ Marrink - Current opinion in cell biology, 2021 - Elsevier
Biological membranes exhibit diversity in their shapes and complexity in chemical
compositions that are linked to many cellular functions. These two central features of …

Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance

G Enkavi, M Javanainen, W Kulig, T Róg… - Chemical …, 2019 - ACS Publications
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Membrane mixer: a toolkit for efficient shuffling of lipids in heterogeneous biological membranes

G Licari, S Dehghani-Ghahnaviyeh… - Journal of chemical …, 2022 - ACS Publications
Molecular dynamics (MD) simulations of biological membranes have achieved such levels
of sophistication that are commonly used to predict unresolved structures and various …

Computational 'microscopy'of cellular membranes

HI Ingólfsson, C Arnarez, X Periole… - Journal of cell …, 2016 - journals.biologists.com
Computational 'microscopy'refers to the use of computational resources to simulate the
dynamics of a molecular system. Tuned to cell membranes, this computational …

Biomembranes in atomistic and coarse-grained simulations

K Pluhackova, RA Böckmann - Journal of physics: condensed …, 2015 - iopscience.iop.org
The architecture of biological membranes is tightly coupled to the localization, organization,
and function of membrane proteins. The organelle-specific distribution of lipids allows for the …

Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations

TA Wassenaar, HI Ingólfsson… - Journal of chemical …, 2015 - ACS Publications
For simulations of membranes and membrane proteins, the generation of the lipid bilayer is
a critical step in the setup of the system. Membranes comprising multiple components pose …

[HTML][HTML] Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers

H Koldsø, D Shorthouse, J Hélie… - PLoS computational …, 2014 - journals.plos.org
Cell membranes are complex multicomponent systems, which are highly heterogeneous in
the lipid distribution and composition. To date, most molecular simulations have focussed on …

Comparative molecular dynamics simulation studies of realistic eukaryotic, prokaryotic, and archaeal membranes

ID Pogozheva, GA Armstrong, L Kong… - Journal of chemical …, 2022 - ACS Publications
We present a comparative all-atom molecular dynamics simulation study of 18
biomembrane systems with lipid compositions corresponding to eukaryotic, bacterial, and …

[HTML][HTML] Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations

G Shahane, W Ding, M Palaiokostas, M Orsi - Journal of molecular …, 2019 - Springer
The physical properties of lipid bilayers are sensitive to the specific type and composition of
the lipids that make up the many different types of cell membranes. Studying model bilayers …