Title |
A molecular fragment cheminformatics roadmap for mesoscopic simulation
|
---|---|
Published in |
Journal of Cheminformatics, October 2014
|
DOI | 10.1186/s13321-014-0045-3 |
Pubmed ID | |
Authors |
Andreas Truszkowski, Mirco Daniel, Hubert Kuhn, Stefan Neumann, Christoph Steinbeck, Achim Zielesny, Matthias Epple |
Abstract |
Mesoscopic simulation studies the structure, dynamics and properties of large molecular ensembles with millions of atoms: Its basic interacting units (beads) are no longer the nuclei and electrons of quantum chemical ab-initio calculations or the atom types of molecular mechanics but molecular fragments, molecules or even larger molecular entities. For its simulation setup and output a mesoscopic simulation kernel software uses abstract matrix (array) representations for bead topology and connectivity. Therefore a pure kernel-based mesoscopic simulation task is a tedious, time-consuming and error-prone venture that limits its practical use and application. A consequent cheminformatics approach tackles these problems and provides solutions for a considerably enhanced accessibility. This study aims at outlining a complete cheminformatics roadmap that frames a mesoscopic Molecular Fragment Dynamics (MFD) simulation kernel to allow its efficient use and practical application. |
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Mendeley readers
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Professor | 2 | 7% |
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Unknown | 4 | 14% |
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