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 …

Emerging diversity in lipid–protein interactions

V Corradi, BI Sejdiu, H Mesa-Galloso… - Chemical …, 2019 - ACS Publications
Membrane lipids interact with proteins in a variety of ways, ranging from providing a stable
membrane environment for proteins to being embedded in to detailed roles in complicated …

Lipid–protein interactions are unique fingerprints for membrane proteins

V Corradi, E Mendez-Villuendas, HI Ingólfsson… - ACS central …, 2018 - ACS Publications
Cell membranes contain hundreds of different proteins and lipids in an asymmetric
arrangement. Our current understanding of the detailed organization of cell membranes …

The lateral organization and mobility of plasma membrane components

K Jacobson, P Liu, BC Lagerholm - Cell, 2019 - cell.com
Over the last several decades, an impressive array of advanced microscopic and analytical
tools, such as single-particle tracking and nanoscopic fluorescence correlation …

Molecular docking and molecular dynamics simulation

S Singh, QB Baker, DB Singh - Bioinformatics, 2022 - Elsevier
Computational drug discovery methods provide valuable insights into the understanding of
protein–ligand interaction systems in a virtual manner. Molecular docking and …

Computational lipidomics of the neuronal plasma membrane

HI Ingólfsson, TS Carpenter, H Bhatia, PT Bremer… - Biophysical journal, 2017 - cell.com
Membrane lipid composition varies greatly within submembrane compartments, different
organelle membranes, and also between cells of different cell stage, cell and tissue types …

Backmapping triangulated surfaces to coarse-grained membrane models

W Pezeshkian, M König, TA Wassenaar… - Nature …, 2020 - nature.com
Many biological processes involve large-scale changes in membrane shape. Computer
simulations of these processes are challenging since they occur across a wide range of …

[HTML][HTML] Rational design of liposomal drug delivery systems, a review: Combined experimental and computational studies of lipid membranes, liposomes and their …

A Bunker, A Magarkar, T Viitala - Biochimica et Biophysica Acta (BBA) …, 2016 - Elsevier
Combined experimental and computational studies of lipid membranes and liposomes, with
the aim to attain mechanistic understanding, result in a synergy that makes possible the …

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 …

CHARMM‐GUI Martini Maker for modeling and simulation of complex bacterial membranes with lipopolysaccharides

PC Hsu, BMH Bruininks, D Jefferies… - 2017 - Wiley Online Library
A complex cell envelope, composed of a mixture of lipid types including
lipopolysaccharides, protects bacteria from the external environment. Clearly, the proteins …