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 …

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 …

Molecular dynamics simulation of small molecules interacting with biological membranes

C Martinotti, L Ruiz‐Perez, E Deplazes… - …, 2020 - Wiley Online Library
Cell membranes protect and compartmentalise cells and their organelles. The semi‐
permeable nature of these membranes controls the exchange of solutes across their …

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 …

[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 …

Solvent-free simulations of fluid membrane bilayers

G Brannigan, FLH Brown - The Journal of chemical physics, 2004 - pubs.aip.org
Biological processes rely on a myriad of molecules with diverse interactions. Molecular
simulation has become an invaluable tool for studying biological processes, but the …

Molecular dynamics simulations of proteins in lipid bilayers

J Gumbart, Y Wang, A Aksimentiev… - Current opinion in …, 2005 - Elsevier
With recent advances in X-ray crystallography of membrane proteins promising many new
high-resolution structures, molecular dynamics simulations will become increasingly …

[HTML][HTML] Membrane pore formation in atomistic and coarse-grained simulations

SA Kirsch, RA Böckmann - Biochimica et Biophysica Acta (BBA) …, 2016 - Elsevier
Biological cells and their organelles are protected by ultra thin membranes. These
membranes accomplish a broad variety of important tasks like separating the cell content …

Membrane simulations: bigger and better?

LR Forrest, MSP Sansom - Current opinion in structural biology, 2000 - Elsevier
Molecular dynamics simulations of biological membranes have come of age. Simulations of
pure lipid bilayers are extending our understanding of both optimal simulation procedures …

Implicit solvent simulation models for biomembranes

G Brannigan, LCL Lin, FLH Brown - European Biophysics Journal, 2006 - Springer
Fully atomic simulation strategies are infeasible for the study of many processes of interest to
membrane biology, biophysics and biochemistry. We review various coarse-grained …