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SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation.

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第一作者： Karina,van den Broek

第一单位： Inorganic Chemistry and Center for Nanointegration Duisburg-Essen (CeNIDE), University of Duisburg-Essen, Essen, Germany.;Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany.

作者： Karina,van den Broek ^[1] ; Mirco,Daniel ^[2] ; Matthias,Epple ^[3] ; Hubert,Kuhn ^[4] ; Jonas,Schaub ^[2] ; Achim,Zielesny ^[5]

作者单位： Inorganic Chemistry and Center for Nanointegration Duisburg-Essen (CeNIDE), University of Duisburg-Essen, Essen, Germany.;Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany. ^[1] Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany. ^[2] Inorganic Chemistry and Center for Nanointegration Duisburg-Essen (CeNIDE), University of Duisburg-Essen, Essen, Germany. ^[3] CAM-D Technologies, Solingen, Germany. ^[4] Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany. achim.zielesny@w-hs.de. ^[5]

关键词 DPD Dissipative Particle Dynamics Line notation Mesoscopic simulation Molecular structure representation

DOI 10.1186/s13321-018-0294-7

PMID 30094683

发布时间 2020-09-30

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