001050138 001__ 1050138
001050138 005__ 20260106202636.0
001050138 0247_ $$2datacite_doi$$a10.34734/FZJ-2025-05842
001050138 037__ $$aFZJ-2025-05842
001050138 041__ $$aEnglish
001050138 1001_ $$0P:(DE-Juel1)132307$$aZimmermann, Olav$$b0$$eCorresponding author$$ufzj
001050138 1112_ $$aWorkshop on Computer Simulation and Theory of Macromolecules$$cHünfeld$$d2025-03-07 - 2025-03-08$$gWorkshop on Computer Simulation and Theory of Macromolecules$$wGermany
001050138 245__ $$aAll-Atom MCMC Simulation of Protein Folding with ProFASi
001050138 260__ $$c2025
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001050138 520__ $$aWe will introduce ProFASi, a versatile open source software for simulation of biomolecular structure formation such as protein folding or peptide aggregation. An all-atom representation of the protein molecules with implicit solvent is used in ProFASi. The software features efficient implementations of several Monte Carlo methods that update the torsional degrees of freedom, as well as global translation and rotation of individual molecules. ProFASi has been used to perform unbiased simulations of protein folding of several small molecules including the designed 92 aa protein Top7 as well as simulation of peptide aggregation up to 512 hexapeptides. Several use cases and options for plugin development are presented.
001050138 536__ $$0G:(DE-HGF)POF4-5111$$a5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511)$$cPOF4-511$$fPOF IV$$x0
001050138 7001_ $$0P:(DE-Juel1)132189$$aMeinke, Jan$$b1$$ufzj
001050138 7001_ $$0P:(DE-Juel1)132590$$aMohanty, Sandipan$$b2$$ufzj
001050138 8564_ $$uhttps://juser.fz-juelich.de/record/1050138/files/ProFASi%20poster%202025.pdf$$yOpenAccess
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