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UPDATE: new MM/CG webserver and updated GOMoDo link and description
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AJK-dev committed Jan 12, 2021
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Expand Up @@ -35,13 +35,13 @@ structural motifs in family A GPCRs which is used to guide template selection an
`GOMoDo`_
~~~~~~~~~

This webtool performs automatic homology modeling and ligand docking of GPCR receptors. It uses HHsearch package 1.5.1
for performing sequence alignment. Only GPCR templates are chosen to build 3D model of given sequence by using Modeller
9.10. The obtained 3D model can be verified also with the VADAR server, and then docked with ligands uploaded by users
with both Autodock VINA or HADDOCK. Binding pockets can be predicted by the FPOCKET, and structural alignment of models
needed for VINA docking is performed by LOVOALIGN.
GOMoDo (GPCR Online Modeling and Docking) is a web server that allows to seamlessly model GPCR structures and dock the
corresponding ligands to these models in a single consistent pipeline. GOMoDo can automatically perform template choice
(using HHSearch), homology modeling (with Modeller), binding pocket prediction (with FPocket), and either blind or
information-driven docking (using AutoDock Vina or HADDOCK, respectively). By combining all these state-of-the-art
bioinformatic tools, the web server guides the user through the whole procedure, while still permitting manual intervention.

.. _GOMoDo: http://molsim.sci.univr.it/cgi-bin/cona/begin.php
.. _GOMoDo: https://gomodo.grs.kfa-juelich.de

`GPCR-ModSim`_
~~~~~~~~~~~~~~
Expand All @@ -53,6 +53,18 @@ and/or further equilibrate your GPCR structure with our all-atom Molecular Dynam
.. _GPCR-ModSim: http://gpcr-modsim.org/


`Hybrid MM/CG webserver`_
~~~~~~~~~

Hybrid Molecular Mechanics/Coarse-Grained (MM/CG) simulations have been shown to help refine ligand poses in human G
protein-coupled receptors (hGPCRs). The Hybrid MM/CG Webserver takes structures of GPCR/ligand complexes (that can be
generated with other GPCR-related webservers) and prepares them for running such multiscale simulations. This approach
allows the description of the ligand, the binding cavity, and the surrounding water molecules at atomistic resolution,
while coarse-graining the rest of the receptor to reduce the computational cost. The system, prepared and equilibrated
with the Hybrid MM/CG webserver, can be downloaded and the MM/CG simulation can be continued locally.

.. _MM/CG: https://mmcg.grs.kfa-juelich.de

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