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000062830 0247_ $$2DOI$$a10.1016/j.bbapap.2007.10.010
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000062830 084__ $$2WoS$$aBiochemistry & Molecular Biology
000062830 084__ $$2WoS$$aBiophysics
000062830 1001_ $$0P:(DE-Juel1)132307$$aZimmermann, O.$$b0$$uFZJ
000062830 245__ $$aUnderstanding protein folding: Small proteins in silico
000062830 260__ $$aAmsterdam [u.a.]$$bElsevier$$c2008
000062830 300__ $$a252 - 258
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000062830 440_0 $$019421$$aBBA - Proteins and Proteomics$$v1784$$x1570-9639$$y1
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000062830 520__ $$aRecent improvements in methodology and increased computer power now allow atomistic computer simulations of protein folding. We briefly review several advanced Monte Carlo algorithms that have contributed to this development. Details of folding simulations of three designed mini proteins are shown. Adding global translations and rotations has allowed us to handle multiple chains and to simulate the aggregation of six beta-amyloid fragments. In a different line of research we have developed several algorithms to predict local features from sequence. In an outlook we sketch how such biasing could extend the application spectrum of Monte Carlo simulations to structure prediction of larger proteins.
000062830 536__ $$0G:(DE-Juel1)FUEK411$$2G:(DE-HGF)$$aScientific Computing$$cP41$$x0
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000062830 65320 $$2Author$$aprotein folding
000062830 65320 $$2Author$$aaggregation
000062830 65320 $$2Author$$ageneralized-ensemble sampling
000062830 65320 $$2Author$$astructure prediction
000062830 650_2 $$2MeSH$$aAlgorithms
000062830 650_2 $$2MeSH$$aComputational Biology: methods
000062830 650_2 $$2MeSH$$aComputer Simulation
000062830 650_2 $$2MeSH$$aModels, Molecular
000062830 650_2 $$2MeSH$$aMonte Carlo Method
000062830 650_2 $$2MeSH$$aProtein Conformation
000062830 650_2 $$2MeSH$$aProtein Folding
000062830 650_2 $$2MeSH$$aProteins: chemistry
000062830 650_7 $$00$$2NLM Chemicals$$aProteins
000062830 650_7 $$2WoSType$$aJ
000062830 7001_ $$0P:(DE-Juel1)VDB46160$$aHansmann, U. H. E.$$b1$$uFZJ
000062830 773__ $$0PERI:(DE-600)2209540-8$$a10.1016/j.bbapap.2007.10.010$$gVol. 1784, p. 252 - 258$$p252 - 258$$q1784<252 - 258$$tBiochimica et biophysica acta / Proteins and proteomics$$v1784$$x1570-9639$$y2008
000062830 8567_ $$2Pubmed Central$$uhttp://www.ncbi.nlm.nih.gov/pmc/articles/PMC2244683
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000062830 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
000062830 9141_ $$y2008
000062830 9131_ $$0G:(DE-Juel1)FUEK411$$bSchlüsseltechnologien$$kP41$$lSupercomputing$$vScientific Computing$$x0
000062830 9201_ $$0I:(DE-Juel1)NIC-20090406$$gNIC$$kNIC$$lJohn von Neumann - Institut für Computing$$x0
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