A refined force field for molecular simulation of imidazolium-based ionic liquids
Article Abstract:
An all-atom force field for a class of the room temperature ionic liquids of the 1-alkyl-3-methylimidazolium cation family were developed and studied. The force field proposed is validated by liquid phase molecular dynamics simulations for five ionic liquids at different temperatures. The analysis shows that the system is dominated by electrostatic interactions and ionic liquids have extremely high cohesive energy densities and heats of vaporisation, corresponding to their very low vapor pressures.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Conformational features of an actuator containing calix[4]arene and thiophene: A molecular dynamics study
Article Abstract:
The conformational features of a molecular system constituted by many actuating units are explored in solution, which is the experimental environment where the actuator responses take place, using molecular dynamics (MD) simulations. Analyses of the flexibility/rigidity of the molecular chain with the state, the interaction of the polymer with the solvent molecules and the influence of environmental factors on the dynamics have given information about the actuation mechanism.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Three-dimensional structure and dynamics of a de novo designed, amphiphillic, metallo-porphyrin-binding protein maquette at soft interfaces by molecular dynamics simulations
Article Abstract:
Several molecular dynamics simulations are employed to explain the three-dimensional structure and dynamics of a de novo designed, amphiphilic four-helix bundle peptides, which are used for binding the metallo-porphyrin cofactor at soft interfaces. The analysis of the apo-, as well as the holo-form of the protein, maquette properly demonstrates the effects of cofactor incorporation on the helix-bundle by describing the structures at lower resolution and limited dimension.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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