Protocol for Simulations of PEGylated Proteins with Martini 3

Fabian Grünewald, Peter C Kroon, Paulo C T Souza, Siewert J Marrink*

*Bijbehorende auteur voor dit werk

OnderzoeksoutputAcademicpeer review

5 Citaten (Scopus)


Enhancement of proteins by PEGylation is an active area of research. However, the interactions between polymer and protein are far from fully understood. To gain a better insight into these interactions or even make predictions, molecular dynamics (MD) simulations can be applied to study specific protein-polymer systems at molecular level detail. Here we present instructions on how to simulate PEGylated proteins using the latest iteration of the Martini coarse-grained (CG) force-field. CG MD simulations offer near atomistic information and at the same time allow to study complex biological systems over longer time and length scales than fully atomistic-level simulations.

Originele taal-2English
TitelStructural Genomics
RedacteurenY.W. Chen , CP.B. Yiu
Plaats van productieNew York
UitgeverijHumana Press
Aantal pagina's21
ISBN van elektronische versie978-1-0716-0892-0
ISBN van geprinte versie978-1-0716-0891-3
StatusPublished - 2021

Publicatie series

NaamMethods in Molecular Biology
ISSN van geprinte versie1064-3745

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