Print Email Facebook Twitter How the Choice of Force-Field Affects the Stability and Self-Assembly Process of Supramolecular CTA Fibers Title How the Choice of Force-Field Affects the Stability and Self-Assembly Process of Supramolecular CTA Fibers Author Piskorz, T.K. (TU Delft ChemE/Advanced Soft Matter) De Vries, A. H. (Rijksuniversiteit Groningen) van Esch, J.H. (TU Delft ChemE/Advanced Soft Matter) Date 2021 Abstract In recent years, computational methods have become an essential element of studies focusing on the self-assembly process. Although they provide unique insights, they face challenges, from which two are the most often mentioned in the literature: the temporal and spatial scale of the self-assembly. A less often mentioned issue, but not less important, is the choice of the force-field. The repetitive nature of the supramolecular structure results in many similar interactions. Consequently, even a small deviation in these interactions can lead to significant energy differences in the whole structure. However, studies comparing different force-fields for self-assembling systems are scarce. In this article, we compare molecular dynamics simulations for trifold hydrogen-bonded fibers performed with different force-fields, namely GROMOS, CHARMM General Force Field (CGenFF), CHARMM Drude, General Amber Force-Field (GAFF), Martini, and polarized Martini. Briefly, we tested the force-fields by simulating: (i) spontaneous self-assembly (none form a fiber within 500 ns), (ii) stability of the fiber (observed for CHARMM Drude, GAFF, MartiniP), (iii) dimerization (observed for GROMOS, GAFF, and MartiniP), and (iv) oligomerization (observed for CHARMM Drude and MartiniP). This system shows that knowledge of the force-field behavior regarding interactions in oligomer and larger self-assembled structures is crucial for designing efficient simulation protocols for self-assembling systems. To reference this document use: http://resolver.tudelft.nl/uuid:e145db5a-5963-43e3-b91e-c1caa5ad372c DOI https://doi.org/10.1021/acs.jctc.1c00257 ISSN 1549-9618 Source Journal of chemical theory and computation, 18 (1), 431-440 Part of collection Institutional Repository Document type journal article Rights © 2021 T.K. Piskorz, A. H. De Vries, J.H. van Esch Files PDF acs.jctc.1c00257.pdf 5.05 MB Close viewer /islandora/object/uuid:e145db5a-5963-43e3-b91e-c1caa5ad372c/datastream/OBJ/view