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| Home > Publications database > PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System Building > print |
| 001 | 863299 | ||
| 005 | 20210130002003.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.jcim.9b00269 |2 doi |
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| 100 | 1 | _ | |a Schott-Verdugo, Stephan |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System Building |
| 260 | _ | _ | |a Washington, DC |c 2019 |b American Chemical Society64160 |
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| 520 | _ | _ | |a 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. |
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| 536 | _ | _ | |a Molecular mechanisms underlying PlbF activation/deactivation via dynamic association/dissociation (hdd18_20170501) |0 G:(DE-Juel1)hdd18_20170501 |c hdd18_20170501 |f Molecular mechanisms underlying PlbF activation/deactivation via dynamic association/dissociation |x 2 |
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| 700 | 1 | _ | |a Gohlke, Holger |0 P:(DE-Juel1)172663 |b 1 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acs.jcim.9b00269 |g p. acs.jcim.9b00269 |0 PERI:(DE-600)1491237-5 |n 6 |p 2522-2528 |t Journal of chemical information and modeling |v 59 |y 2019 |x 1549-960X |
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| 856 | 4 | _ | |y Published on 2019-05-23. Available in OpenAccess from 2020-05-23. |u https://juser.fz-juelich.de/record/863299/files/PMMG_rev_final.pdf |
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