A molecular fragment cheminformatics roadmap for mesoscopic simulation

Journal of Cheminformatics

Volumn 6, Issue 1, 2014, Pages

  Truszkowski, Andreas ^a   Daniel, Mirco ^b   Kuhn, Hubert ^c   Neumann, Stefan ^d   Steinbeck, Christoph ^e   Zielesny, Achim ^b   Epple, Matthias ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

^b WESTPHALIAN UNIVERSITY OF APPLIED SCIENCES   (Germany)

^c CAM D Technologies   (Germany)

^d GNWI Gesellschaft fuer Naturwissenschaftliche Informatik MbH ^*  (Germany)

^e EUROPEAN BIOINFORMATICS INSTITUTE   (United Kingdom)

Author keywords

Computer simulation; Dissipative particle dynamics; Fragment smiles; fSmiles; Mesoscopic simulation; Molecular fragment cheminformatics; Molecular fragment dynamics; Molecular fragmentation; Peptide representation; Protein representation

Indexed keywords

EID: 84920376078     PISSN: None     EISSN: 17582946     Source Type: Journal    
DOI: 10.1186/s13321-014-0045-3     Document Type: Article

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