gorder: Comprehensive tool for calculating lipid order parameters from molecular simulations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F25%3A00141643" target="_blank" >RIV/00216224:14740/25:00141643 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2352711025002213?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2352711025002213?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.softx.2025.102254" target="_blank" >10.1016/j.softx.2025.102254</a>

Result language
angličtina
Original language name
gorder: Comprehensive tool for calculating lipid order parameters from molecular simulations
Original language description
Lipid order parameters are an important metric for quantifying the molecular structure of biological membranes. They can be derived from both molecular simulations and experimental measurements, enabling robust comparisons between the two. Although methods for calculating lipid order parameters from molecular dynamics simulations of membrane systems at various resolutions are well established, a comprehensive and user-friendly package for these calculations is lacking, which has even led some researchers to use tools that are known to perform the calculations incorrectly. To address this, we have developed gorder, an analysis tool capable of calculating lipid order parameters in atomistic, united-atom, and coarse-grained systems, compatible with any force field, and applicable to both planar and curved membrane geometries. gorder is designed to be fast and versatile, providing a unified solution for lipid order calculations. The tool is freely available from https://crates.io/crates/gorder and https://github.com/Ladme/gorder under the MIT License.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

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)

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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