000862509 001__ 862509
000862509 005__ 20240625095122.0
000862509 0247_ $$2doi$$a10.1051/sfn/201112010
000862509 0247_ $$2Handle$$a2128/22131
000862509 0247_ $$2WOS$$aWOS:000397477400009
000862509 0247_ $$2altmetric$$aaltmetric:3281937
000862509 037__ $$aFZJ-2019-02813
000862509 1001_ $$0P:(DE-Juel1)166168$$aCalandrini, V.$$b0$$ufzj
000862509 245__ $$anMoldyn - Interfacing spectroscopic experiments, molecular dynamics simulations and models for time correlation functions
000862509 260__ $$c2011
000862509 29510 $$aEcolé thématique de la Société Française de la Neutronique, June 2011
000862509 300__ $$a201 - 232
000862509 3367_ $$2ORCID$$aCONFERENCE_PAPER
000862509 3367_ $$033$$2EndNote$$aConference Paper
000862509 3367_ $$2BibTeX$$aINPROCEEDINGS
000862509 3367_ $$2DRIVER$$aconferenceObject
000862509 3367_ $$2DataCite$$aOutput Types/Conference Paper
000862509 3367_ $$0PUB:(DE-HGF)8$$2PUB:(DE-HGF)$$aContribution to a conference proceedings$$bcontrib$$mcontrib$$s1556278948_17806
000862509 3367_ $$0PUB:(DE-HGF)7$$2PUB:(DE-HGF)$$aContribution to a book$$mcontb
000862509 500__ $$aFrom the Atomic Level Characterisation to Coarse-Grained Descriptions
000862509 520__ $$aThis article gives an introduction into the program nMoldyn, which has been originally conceived to support the interpretation of neutron scattering experiments on complex molecular systems by the calculation of appropriate time correlation functions from classical and quantum molecular dynamics simulations of corresponding model systems. Later the functionality has been extended to include more advanced time series analyses of molecular dynamics trajectories, in particular the calculation of memory functions, which play an essential role in the theory of time correlation functions. Here we present a synoptic view of the range of applications of the latest version of nMoldyn, which includes new modules for a simulation-based interpretation of data from nuclear magnetic resonance spectroscopy, far infrared spectroscopy and for protein secondary structure analysis
000862509 536__ $$0G:(DE-HGF)POF3-899$$a899 - ohne Topic (POF3-899)$$cPOF3-899$$fPOF III$$x0
000862509 588__ $$aDataset connected to CrossRef
000862509 7001_ $$0P:(DE-HGF)0$$aPellegrini, E.$$b1
000862509 7001_ $$0P:(DE-HGF)0$$aCalligari, P.$$b2
000862509 7001_ $$0P:(DE-HGF)0$$aHinsen, K.$$b3
000862509 7001_ $$0P:(DE-HGF)0$$aKneller, G. R.$$b4
000862509 773__ $$a10.1051/sfn/201112010$$gVol. 12, p. 201 - 232$$nCollection SFN$$v12$$x2107-7231$$y2011
000862509 8564_ $$uhttps://juser.fz-juelich.de/record/862509/files/sfn201112010-1.pdf$$yOpenAccess
000862509 8564_ $$uhttps://juser.fz-juelich.de/record/862509/files/sfn201112010-1.pdf?subformat=pdfa$$xpdfa$$yOpenAccess
000862509 909CO $$ooai:juser.fz-juelich.de:862509$$pdnbdelivery$$pdriver$$pVDB$$popen_access$$popenaire
000862509 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000862509 915__ $$0LIC:(DE-HGF)CCBYNC3$$2HGFVOC$$aCreative Commons Attribution-NonCommercial CC BY-NC 3.0
000862509 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)166168$$aForschungszentrum Jülich$$b0$$kFZJ
000862509 9131_ $$0G:(DE-HGF)POF3-899$$1G:(DE-HGF)POF3-890$$2G:(DE-HGF)POF3-800$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bProgrammungebundene Forschung$$lohne Programm$$vohne Topic$$x0
000862509 9201_ $$0I:(DE-Juel1)IAS-5-20120330$$kIAS-5$$lComputational Biomedicine$$x0
000862509 9201_ $$0I:(DE-Juel1)INM-9-20140121$$kINM-9$$lComputational Biomedicine$$x1
000862509 980__ $$acontrib
000862509 980__ $$aVDB
000862509 980__ $$acontb
000862509 980__ $$aI:(DE-Juel1)IAS-5-20120330
000862509 980__ $$aI:(DE-Juel1)INM-9-20140121
000862509 980__ $$aUNRESTRICTED
000862509 9801_ $$aFullTexts