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Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell

Authors: Broek, R.L. van den; Bello, X.; Küpper R.V.; Westen, G.J.P. van; Jespers W.; Gutiérrez-de-Terán, H.;

Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell

Abstract

Abstract Summary Memprot.GPCR-ModSim leverages our previous web-based protocol, which was limited to class-A G protein-coupled receptors, to become the first one-stop web server for the modelling and simulation of any membrane protein system. Motivated by the exponential growth of experimental structures and the breakthrough of deep-learning-based structural modelling, the server accepts as input either a membrane-protein sequence, in which case it reports the associated AlphaFold model, or a 3D (experimental, modelled) structure, including quaternary complexes with associated proteins and/or ligands of any kind. In both cases, the molecular dynamics (MD) protocol produces a membrane-embedded, solvated, and equilibrated system, ready to be used as a starting point for further MD simulations, including ligand-binding free energy calculations. Availability and implementation Memprot.GPCR-ModSim web server is publicly available at https://memprot.gpcr-modsim.org/. The standalone modules for 3D modelling (PyModSim) or membrane embedding and MD equilibration (PyMemDyn) are available under CC BY-NC 4.0 license terms at the GitHub repository https://github.com/GPCR-ModSim/.

Countries
Spain, Netherlands
Keywords

Protein Conformation, Biophysics, Bioinformatics and Computational Biology, Membrane Proteins, Molecular Dynamics Simulation, Ligands, Biofysik, Receptors, G-Protein-Coupled, Applications Note, Bioinformatik och beräkningsbiologi, Teoretisk kemi, Theoretical Chemistry, Software

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
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3
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68
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