Solvophobic and steric effects of side groups on polymer folding: Molecular modeling studies of amine-functionalized m-poly(phenyleneethnylene) foldamers in aqueous solution
Article Abstract:
The folding behavior of different amine-functionalized m-poly(phenyleneethynylene) (m-PPE) oligomers containing 24 phenyl rings in water was examined by using a combination of molecular dynamics (MD) and replica exchange molecular dynamics (REMD) simulation techniques. The result showed that the REMD method was more effective in predicting the helical conformation of the m-PPE in water, from an extended structure, than canonical MD methods in the same simulation time.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Molecular orbital calculations on polythiophenes containing heterocyclic substituents: Effect of structure on electronic transitions
Article Abstract:
Molecular orbital calculations are performed on thiophene oligomers bearing heterocyclic substituents at the third position in order to study the interplay of effects such as the nature of substituent, skeletal substitution pattern and heteroatom identity on electronic transitions. The experimentally determined optical transitions are found to follow the predicted trend of electronic transitions of monomers and polymers.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Molecular dynamics simulations of helix-forming, amine-functionalized m-poly(phenyleneethynylene)s
Article Abstract:
A study is used to examine the folding behavior of an amine-fictionalized m-poly(phenylenetheynylene) (m-PPE) oligomer in aqueous environment. Simulation results showed that the helix is the preferred minimum energy conformation of a single oligomer in water and that Lennard-Jones interactions are the dominant forces for the stabilization of the helix.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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