Journal Article

FZJ-2021-00806

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations

Marchetto, A.FZJ* ; Si Chaib, Z.FZJ* ; Rossi, C. A. ; Ribeiro, R.FZJ* ; Pantano, S. ; Rossetti, G. (Corresponding author)FZJ* ; Giorgetti, A. (Corresponding author)FZJ*

2020
MDPI70206 Basel

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Please use a persistent id in citations: http://hdl.handle.net/2128/27041  doi:10.3390/molecules25245934

Abstract: Advances in coarse-grained molecular dynamics (CGMD) simulations have extended the use of computational studies on biological macromolecules and their complexes, as well as the interactions of membrane protein and lipid complexes at a reduced level of representation, allowing longer and larger molecular dynamics simulations. Here, we present a computational platform dedicated to the preparation, running, and analysis of CGMD simulations. The platform is built on a completely revisited version of our Martini coarsE gRained MembrAne proteIn Dynamics (MERMAID) web server, and it integrates this with other three dedicated services. In its current version, the platform expands the existing implementation of the Martini force field for membrane proteins to also allow the simulation of soluble proteins using the Martini and the SIRAH force fields. Moreover, it offers an automated protocol for carrying out the backmapping of the coarse-grained description of the system into an atomistic one.

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Jülich Supercomputing Center (JSC)
3. Computational Biomedicine (INM-9)

Research Program(s):

1. 574 - Theory, modelling and simulation (POF3-574) (POF3-574)
2. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)

Appears in the scientific report 2020

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