TY  - JOUR
AU  - Marchetto, Alessandro
AU  - Si Chaib, Zeineb
AU  - Rossi, Carlo Alberto
AU  - Ribeiro, Rui
AU  - Pantano, Sergio
AU  - Rossetti, Giulia
AU  - Giorgetti, Alejandro
TI  - CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations
JO  - Molecules
VL  - 25
IS  - 24
SN  - 1420-3049
CY  - Basel
PB  - MDPI70206
M1  - FZJ-2021-00806
SP  - 5934 -
PY  - 2020
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - 33333836
UR  - <Go to ISI:>//WOS:000603266000001
DO  - DOI:10.3390/molecules25245934
UR  - https://juser.fz-juelich.de/record/890217
ER  -