TY  - JOUR
AU  - Schott-Verdugo, Stephan
AU  - Gohlke, Holger
TI  - PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System Building
JO  - Journal of chemical information and modeling
VL  - 59
IS  - 6
SN  - 1549-960X
CY  - Washington, DC
PB  - American Chemical Society64160
M1  - FZJ-2019-03386
SP  - 2522-2528
PY  - 2019
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - pmid:31120747
UR  - <Go to ISI:>//WOS:000473116500003
DO  - DOI:10.1021/acs.jcim.9b00269
UR  - https://juser.fz-juelich.de/record/863299
ER  -