Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance
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 …
composition and structure, functional over a wide range of time scales, and characterized by …
[HTML][HTML] Ordering effects of cholesterol and its analogues
T Róg, M Pasenkiewicz-Gierula, I Vattulainen… - … et Biophysica Acta (BBA …, 2009 - Elsevier
Without any exaggeration, cholesterol is one of the most important lipid species in eukaryotic
cells. Its effects on cellular membranes and functions range from purely mechanistic to …
cells. Its effects on cellular membranes and functions range from purely mechanistic to …
Derivation and systematic validation of a refined all-atom force field for phosphatidylcholine lipids
JPM Jämbeck, AP Lyubartsev - The journal of physical chemistry …, 2012 - ACS Publications
An all-atomistic force field (FF) has been developed for fully saturated phospholipids. The
parametrization has been largely based on high-level ab initio calculations in order to keep …
parametrization has been largely based on high-level ab initio calculations in order to keep …
[图书][B] Theory of Molecular Fluids: Volume 2: Applications
CG Gray, KE Gubbins, CG Joslin - 2011 - books.google.com
Existing texts on the statistical mechanics of liquids treat only spherical molecules. However,
nearly all fluids of practical interest are composed of non-spherical molecules that are often …
nearly all fluids of practical interest are composed of non-spherical molecules that are often …
An extension and further validation of an all-atomistic force field for biological membranes
JPM Jambeck, AP Lyubartsev - Journal of chemical theory and …, 2012 - ACS Publications
Biological membranes are versatile in composition and host intriguing molecular processes.
In order to be able to study these systems, an accurate model Hamiltonian or force field (FF) …
In order to be able to study these systems, an accurate model Hamiltonian or force field (FF) …
[图书][B] Coarse-graining of condensed phase and biomolecular systems
GA Voth - 2008 - taylorfrancis.com
Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …
Biomolecular Systems examines systematic ways of constructing coarse-grained …
[PDF][PDF] A cholesterol-based allostery model of T cell receptor phosphorylation
M Swamy, K Beck-Garcia, E Beck-Garcia, FA Hartl… - Immunity, 2016 - cell.com
Signaling through the T cell receptor (TCR) controls adaptive immune responses. Antigen
binding to TCRαβ transmits signals through the plasma membrane to induce …
binding to TCRαβ transmits signals through the plasma membrane to induce …
[HTML][HTML] Phosphatidylethanolamine-phosphatidylglycerol bilayer as a model of the inner bacterial membrane
K Murzyn, T Róg, M Pasenkiewicz-Gierula - Biophysical journal, 2005 - cell.com
Phosphatidylethanolamine (PE) and phosphatidylglycerol (PG) are the main lipid
components of the inner bacterial membrane. A computer model for such a membrane was …
components of the inner bacterial membrane. A computer model for such a membrane was …
Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with 2H NMR experiments
Order parameters from deuterium NMR are often used to validate or calibrate molecular
dynamics simulations. This paper gives a short overview of the literature in which …
dynamics simulations. This paper gives a short overview of the literature in which …
[HTML][HTML] Lipid diffusion in planar membranes investigated by fluorescence correlation spectroscopy
R Macháň, M Hof - Biochimica et Biophysica Acta (BBA)-Biomembranes, 2010 - Elsevier
Investigation of lipid lateral mobility in biological membranes and their artificial models
provides information on membrane dynamics and structure; methods based on optical …
provides information on membrane dynamics and structure; methods based on optical …