Martini Force Field Parameters for Glycolipids

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F13%3A43886364" target="_blank" >RIV/60076658:12310/13:43886364 - isvavai.cz</a>

Alternative codes found

RIV/67179843:_____/13:00424560

Result on the web

<a href="http://dx.doi.org/10.1021/ct3009655" target="_blank" >http://dx.doi.org/10.1021/ct3009655</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct3009655" target="_blank" >10.1021/ct3009655</a>

Result language

angličtina

Original language name

Martini Force Field Parameters for Glycolipids

Original language description

We present an extension of the Martini coarse-grained force field to glycolipids. The glycolipids considered here are the glycoglycerolipids monogalactosyldiacylglycerol (MGDG), sulfoquinovosyldiacylglycerol (SQDG), digalactosyldiacylglycerol (DGDG), andphosphatidylinositol (PI) and its phosphorylated forms (PIP, PIP2), as well as the glycosphingolipids galactosylceramide (GCER) and monosialotetrahexosylganglioside (GM1). The parametrization follows the same philosophy as was used previously for lipids, proteins, and carbohydrates focusing on the reproduction of partitioning free energies of small compounds between polar and nonpolar solvents. Bonded parameters are optimized by comparison to lipid conformations sampled with an atomistic force field, in particular with respect to the representation of the most populated states around the glycosidic linkage. Simulations of coarse-grained glycolipid model membranes show good agreement with atomistic simulations as well as experimental da

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year

2013

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

ISSN

1549-9618

e-ISSN

—

Volume of the periodical

9

Issue of the periodical within the volume

3

Country of publishing house

US - UNITED STATES

Number of pages

15

Pages from-to

1694-1708

UT code for WoS article

000316168700040

EID of the result in the Scopus database

—