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Fig. 3 | Journal of Cheminformatics

Fig. 3

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

Fig. 3

Cholesterol fragmentation scheme with SPICES line notation (at the bottom). The specified backbone labels ‘1’ to ‘17’ allow for an assignment of specific inter-particle forces (e.g. the exemplarily shown harmonic springs between particles Me’12’ and Me’15’, Me’10’ and Me’13’ and Me’4’ and Me’7’) in order to control the stiffness of molecular structure elements like the cholesterol ring structure

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