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


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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