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 oxidation products and their biological importance

W Kulig, L Cwiklik, P Jurkiewicz, T Rog… - Chemistry and physics of …, 2016 - Elsevier
The main biological cause of oxysterols is the oxidation of cholesterol. They differ from
cholesterol by the presence of additional polar groups that are typically hydroxyl, keto …

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 …

Cholesterol, sphingolipids, and glycolipids: what do we know about their role in raft-like membranes?

T Róg, I Vattulainen - Chemistry and physics of lipids, 2014 - Elsevier
Lipids rafts are considered to be functional nanoscale membrane domains enriched in
cholesterol and sphingolipids, characteristic in particular of the external leaflet of cell …

Mechanism of allosteric regulation of β2-adrenergic receptor by cholesterol

M Manna, M Niemelä, J Tynkkynen, M Javanainen… - Elife, 2016 - elifesciences.org
There is evidence that lipids can be allosteric regulators of membrane protein structure and
activation. However, there are no data showing how exactly the regulation emerges from …

Refined OPLS all-atom force field for saturated phosphatidylcholine bilayers at full hydration

A Maciejewski, M Pasenkiewicz-Gierula… - The Journal of …, 2014 - ACS Publications
We report parametrization of dipalmitoyl-phosphatidylcholine (DPPC) in the framework of
the Optimized Parameters for Liquid Simulations all-atom (OPLS-AA) force field. We chose …

Predictable cholesterol binding sites in GPCRs lack consensus motifs

GJ Taghon, JB Rowe, NJ Kapolka, DG Isom - Structure, 2021 - cell.com
A rich diversity of transmembrane G protein-coupled receptors (GPCRs) are used by
eukaryotes to sense physical and chemical signals. In humans alone, 800 GPCRs comprise …

An engineered thermal-shift screen reveals specific lipid preferences of eukaryotic and prokaryotic membrane proteins

E Nji, Y Chatzikyriakidou, M Landreh… - Nature Communications, 2018 - nature.com
Membrane bilayers are made up of a myriad of different lipids that regulate the functional
activity, stability, and oligomerization of many membrane proteins. Despite their importance …

Cholesterol in Class C GPCRs: Role, relevance, and localization

UH Isu, SA Badiee, E Khodadadi, M Moradi - Membranes, 2023 - mdpi.com
G-protein coupled receptors (GPCRs), one of the largest superfamilies of cell-surface
receptors, are heptahelical integral membrane proteins that play critical roles in virtually …

Functional modulation of a G protein-coupled receptor conformational landscape in a lipid bilayer

M Casiraghi, M Damian, E Lescop, E Point… - Journal of the …, 2016 - ACS Publications
Mapping the conformational landscape of G protein-coupled receptors (GPCRs), and in
particular how this landscape is modulated by the membrane environment, is required to …