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000863299 1001_ $$0P:(DE-HGF)0$$aSchott-Verdugo, Stephan$$b0
000863299 245__ $$aPACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System Building
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000863299 520__ $$aWe present PACKMOL-Memgen, a simple-to-use, generalized workflow for automated building of membrane-protein–lipid-bilayer systems based on open-source tools including Packmol, memembed, pdbremix, and AmberTools. Compared with web-interface-based related tools, PACKMOL-Memgen allows setup of multiple configurations of a system in a user-friendly and efficient manner within minutes. The generated systems are well-packed and thus well-suited as starting configurations in MD simulations under periodic boundary conditions, requiring only moderate equilibration times. PACKMOL-Memgen is distributed with AmberTools and runs on most computing platforms, and its output can also be used for CHARMM or adapted to other molecular-simulation packages.
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000863299 536__ $$0G:(DE-Juel1)hdd18_20170501$$aMolecular mechanisms underlying PlbF activation/deactivation via dynamic association/dissociation (hdd18_20170501)$$chdd18_20170501$$fMolecular mechanisms underlying PlbF activation/deactivation via dynamic association/dissociation$$x2
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000863299 7001_ $$0P:(DE-Juel1)172663$$aGohlke, Holger$$b1$$eCorresponding author
000863299 773__ $$0PERI:(DE-600)1491237-5$$a10.1021/acs.jcim.9b00269$$gp. acs.jcim.9b00269$$n6$$p2522-2528$$tJournal of chemical information and modeling$$v59$$x1549-960X$$y2019
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