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

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

Abstract Simplified Particle Input ConnEction Specification (SPICES) is a particle-based molecular structure representation derived from straightforward simplifications of the atom-based SMILES line notation. It aims at supporting tedious and error-prone molecular structure definitions for particle-...

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Bibliographic Details
Main Authors: Karina van den Broek, Mirco Daniel, Matthias Epple, Hubert Kuhn, Jonas Schaub, Achim Zielesny
Format: Article
Language:English
Published: BMC 2018-08-01
Series:Journal of Cheminformatics
Subjects:
Molecular structure representation
Line notation
Mesoscopic simulation
Dissipative Particle Dynamics
DPD
Online Access:http://link.springer.com/article/10.1186/s13321-018-0294-7

Internet

http://link.springer.com/article/10.1186/s13321-018-0294-7

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