%0 Journal Article
%A Schott-Verdugo, Stephan
%A Gohlke, Holger
%T PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System Building
%J Journal of chemical information and modeling
%V 59
%N 6
%@ 1549-960X
%C Washington, DC
%I American Chemical Society64160
%M FZJ-2019-03386
%P 2522-2528
%D 2019
%X We present PACKMOL-Memgen, a simple-to-use, generalized workflow for automated building of membrane-protein–lipid-bilayer systems based on open-source tools including Packmol, memembed, pdbremix, and AmberTools. Compared with web-interface-based related tools, PACKMOL-Memgen allows setup of multiple configurations of a system in a user-friendly and efficient manner within minutes. The generated systems are well-packed and thus well-suited as starting configurations in MD simulations under periodic boundary conditions, requiring only moderate equilibration times. PACKMOL-Memgen is distributed with AmberTools and runs on most computing platforms, and its output can also be used for CHARMM or adapted to other molecular-simulation packages.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:31120747
%U <Go to ISI:>//WOS:000473116500003
%R 10.1021/acs.jcim.9b00269
%U https://juser.fz-juelich.de/record/863299