Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study

2020 ◽  
Vol 22 (13) ◽  
pp. 6942-6952 ◽  
Author(s):  
Laura Le Bras ◽  
Roxanne Berthin ◽  
Ismaïl Hamdi ◽  
Maroua Louati ◽  
Stéphane Aloïse ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Dft Calculations ◽  
Self Assembly ◽  
Supramolecular Assemblies ◽  
Molecular Modeling Study ◽  
Td Dft ◽  
Modeling Study

The behaviour of light-responsive supramolecular assemblies is rationalized with the help of molecular dynamics and TD-DFT calculations.

Symmetrical Tris(4,6-diamino-5-methylene-2-pyrimidones): New Building Blocks for Self-Assembly of Hollow Spherical Supramolecules Locked by Hydrogen Bonds

1996 ◽  
Vol 61 (10) ◽  
pp. 1464-1472 ◽  
Author(s):  
Daniel Alexander ◽  
Petr Holý ◽  
Pavel Fiedler ◽  
Zdeněk Havlas ◽  
Jiří Závada
Keyword(s):  
Molecular Modeling ◽  
Hydrogen Bonds ◽  
Gas Phase ◽  
Self Assembly ◽  
Building Blocks ◽  
The Self ◽  
Circumstantial Evidence ◽  
Self Assembling ◽  
Molecular Modeling Study ◽  
Modeling Study

Concise synthesis of the tris(pyrimidones) 1a,b is described. Molecular modeling study demonstrated that both the prepared models 1a,b are capable of self-assembling under formation of spherical dimers locked by 18 hydrogen bonds. Extreme insolubility in all common solvents precluded investigation of the self-assembly in solution. Circumstantial evidence in favor of the self-assembly has been provided in the solid and gas phase.

Molecular modeling study concerning the self-assembly capacity of some photosensitive amphiphilic polysiloxanes

2020 ◽  
Vol 300 ◽  
pp. 112298 ◽  
Author(s):  
Elena-Luiza Epure ◽  
Tudor Vasiliu ◽  
Nicolae Hurduc ◽  
Andrei Neamțu
Keyword(s):  
Molecular Modeling ◽  
Self Assembly ◽  
The Self ◽  
Molecular Modeling Study ◽  
Modeling Study

scholarly journals Molecular modeling study, synthesis and biological evaluation of combretastatin A-4 analogues as anticancer agents and tubulin inhibitors

MedChemComm ◽  
2018 ◽  
Vol 9 (2) ◽  
pp. 316-327 ◽  
Author(s):  
Yang Ping Quan ◽  
Li Ping Cheng ◽  
Tian Chi Wang ◽  
Wan Pang ◽  
Fan Hong Wu ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Anticancer Agents ◽  
Hepg2 Cells ◽  
Binding Mode ◽  
Biological Evaluation ◽  
Tubulin Inhibitors ◽  
Molecular Modeling Study ◽  
Synthesis And Biological Evaluation ◽  
Modeling Study

Compound 13a, more effective than CA-4 against HepG2 cells and tubulin, and the proposed binding mode for 13a.

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