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 …

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 …

Cholesterol modulates the liposome membrane fluidity and permeability for a hydrophilic molecule

S Kaddah, N Khreich, F Kaddah, C Charcosset… - Food and Chemical …, 2018 - Elsevier
The effect of cholesterol (CHOL) content on the permeability and fluidity of
dipalmitoylphosphatidylcholine (DPPC) liposome membrane was investigated. Liposomes …

Membrane lipid nanodomains

M Cebecauer, M Amaro, P Jurkiewicz… - Chemical …, 2018 - ACS Publications
Lipid membranes can spontaneously organize their components into domains of different
sizes and properties. The organization of membrane lipids into nanodomains might …

Quantitative comparison against experiments reveals imperfections in force fields' descriptions of popc–cholesterol interactions

M Javanainen, P Heftberger, JJ Madsen… - Journal of Chemical …, 2023 - ACS Publications
Cholesterol is a central building block in biomembranes, where it induces orientational
order, slows diffusion, renders the membrane stiffer, and drives domain formation. Molecular …

CHARMM-GUI Membrane Builder: Past, Current, and Future Developments and Applications

S Feng, S Park, YK Choi, W Im - Journal of chemical theory and …, 2023 - ACS Publications
Molecular dynamics simulations of membranes and membrane proteins serve as
computational microscopes, revealing coordinated events at the membrane interface. As G …

Structure and dynamics of GPCRs in lipid membranes: physical principles and experimental approaches

AJY Jones, F Gabriel, A Tandale, D Nietlispach - Molecules, 2020 - mdpi.com
Over the past decade, the vast amount of information generated through structural and
biophysical studies of GPCRs has provided unprecedented mechanistic insight into the …

[HTML][HTML] EPA and DHA differentially modulate membrane elasticity in the presence of cholesterol

ML Jacobs, HA Faizi, JA Peruzzi, PM Vlahovska… - Biophysical …, 2021 - cell.com
Polyunsaturated fatty acids (PUFAs) modify the activity of a wide range of membrane
proteins and are increasingly hypothesized to modulate protein activity by indirectly altering …

Phase separation in atomistic simulations of model membranes

RX Gu, S Baoukina, DP Tieleman - Journal of the American …, 2020 - ACS Publications
Understanding the lateral organization in plasma membranes remains an open problem
despite a large body of research. Model membranes with coexisting micrometer-size …

Application of computational approaches in biomembranes: From structure to function

J Guo, Y Bao, M Li, S Li, L Xi, P Xin… - Wiley …, 2023 - Wiley Online Library
Biological membranes (biomembranes) are one of the most complicated structures that
allow life to exist. Investigating their structure, dynamics, and function is crucial for advancing …