English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
 Local TagsRelease HistoryDetailsSummary
  Martini 3 Coarse-Grained Force Field for Cholesterol

Borges-Araújo, L., Borges-Araújo, A. C., Ozturk, T. N., Ramirez-Echemendia, D. P., Fábián, B., Carpenter, T. S., et al. (2023). Martini 3 Coarse-Grained Force Field for Cholesterol. Journal of Chemical Theory and Computation, 19(20), 7387-7404. doi:10.1021/acs.jctc.3c00547.

Item is

 

show all hide all

Basic

show hide
Item Permalink: https://hdl.handle.net/21.11116/0000-000D-C3EA-F Version Permalink: https://hdl.handle.net/21.11116/0000-000E-0396-5
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Borges-Araújo, Luís1, 2, Author
Borges-Araújo, Ana C.1, Author
Ozturk, Tugba Nur3, Author
Ramirez-Echemendia, Daniel P.4, Author
Fábián, Balázs5, Author                 
Carpenter, Timothy S.3, Author
Thallmair, Sebastian6, Author
Barnoud, Jonathan7, 8, Author
Ingólfsson, Helgi I.3, Author
Hummer, Gerhard5, 9, Author                 
Tieleman, D. Peter4, Author
Marrink, Siewert J.10, Author
Souza, Paulo C. T.2, Author
Melo, Manuel N.1, Author
Affiliations:
1Instituto de Tecnologia Química e Biológica António Xavier, Universidade Nova de Lisboa, Av. da República, Oeiras, Portugal, ou_persistent22              
2 Molecular Microbiology and Structural Biochemistry, UMR 5086 CNRS & University of Lyon, Lyon, France, ou_persistent22              
3Physical and Life Sciences (PLS) Directorate, Lawrence Livermore National Laboratory, Livermore, California, United States, ou_persistent22              
4Centre for Molecular Simulation and Department of Biological Sciences, University of Calgary, Calgary, Alberta, Canada, ou_persistent22              
5Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max Planck Society, ou_2068292              
6Frankfurt Institute for Advanced Studies, Frankfurt am Main, Germany, ou_persistent22              
7Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, U.K., ou_persistent22              
8CiTIUS Intelligent Technologies Research Centre, University of Santiago de Compostela, Santiago de Compostela, Spain, ou_persistent22              
9Institute of Biophysics, Goethe University Frankfurt, Frankfurt am Main, Germany, ou_persistent22              
10Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Groningen, The Netherlands, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: Cholesterol plays a crucial role in biomembranes by regulating various properties, such as fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the Martini model, Martini 3, offers significant improvements in interaction balance, molecular packing, and inclusion of new bead types and sizes. However, the release of the new model resulted in the need to reparameterize many core molecules, including cholesterol. Here, we describe the development and validation of a Martini 3 cholesterol model, addressing issues related to its bonded setup, shape, volume, and hydrophobicity. The proposed model mitigates some limitations of its Martini 2 predecessor while maintaining or improving the overall behavior.

Details

show
hide
Language(s): eng - English
 Dates: 2023-05-242023-10-052023-10-24
 Publication Status: Issued
 Pages: 18
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.3c00547
BibTex Citekey: borges-araujo_martini_2023
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Chemical Theory and Computation
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 19 (20) Sequence Number: - Start / End Page: 7387 - 7404 Identifier: ISSN: 1549-9618