PMID- 32955531
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20201029
LR  - 20201029
IS  - 1744-6848 (Electronic)
IS  - 1744-683X (Linking)
VI  - 16
IP  - 41
DP  - 2020 Oct 28
TI  - Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: 
      insights from bottom-up and top-down coarse-grained simulation models.
PG  - 9488-9498
LID - 10.1039/d0sm01157f [doi]
AB  - New coarse-grained models are introduced for a non-ionic chromonic molecule, 
      TP6EO2M, in aqueous solution. The multiscale coarse-graining (MS-CG) approach is 
      used, in the form of hybrid force matching (HFM), to produce a bottom-up CG model 
      that demonstrates self-assembly in water and the formation of a chromonic stack. 
      However, the high strength of binding in stacks is found to limit the 
      transferability of the HFM model at higher concentrations. The MARTINI 3 
      framework is also tested. Here, a top-down CG model is produced which shows 
      self-assembly in solution in good agreement with atomistic studies and transfers 
      well to higher concentrations, allowing the full phase diagram of TP6EO2M to be 
      studied. At high concentration, both self-assembly of molecules into chromonic 
      stacks and self-organisation of stacks into mesophases occurs, with the formation 
      of nematic (N) and hexagonal (M) chromonic phases. This CG-framework is suggested 
      as a suitable way of studying a range of chromonic-type drug and dye molecules 
      that exhibit complex self-assembly and solubility behaviour in solution.
FAU - Potter, Thomas D
AU  - Potter TD
AUID- ORCID: 0000-0002-0480-4183
AD  - Department of Chemistry, Durham University, Lower Mountjoy, Stockton Road, 
      Durham, DH1 3LE, UK. mark.wilson@durham.ac.uk.
FAU - Walker, Martin
AU  - Walker M
AUID- ORCID: 0000-0003-1376-247X
AD  - Department of Chemistry, Durham University, Lower Mountjoy, Stockton Road, 
      Durham, DH1 3LE, UK. mark.wilson@durham.ac.uk.
FAU - Wilson, Mark R
AU  - Wilson MR
AUID- ORCID: 0000-0001-6413-2780
AD  - Department of Chemistry, Durham University, Lower Mountjoy, Stockton Road, 
      Durham, DH1 3LE, UK. mark.wilson@durham.ac.uk.
LA  - eng
PT  - Journal Article
PL  - England
TA  - Soft Matter
JT  - Soft matter
JID - 101295070
SB  - IM
EDAT- 2020/09/22 06:00
MHDA- 2020/09/22 06:01
CRDT- 2020/09/21 12:12
PHST- 2020/09/22 06:00 [pubmed]
PHST- 2020/09/22 06:01 [medline]
PHST- 2020/09/21 12:12 [entrez]
AID - 10.1039/d0sm01157f [doi]
PST - ppublish
SO  - Soft Matter. 2020 Oct 28;16(41):9488-9498. doi: 10.1039/d0sm01157f.