Study of ortho-Phenylene Foldamers using Molecular Dynamics Simulation

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 279

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شناسه ملی سند علمی:

ISPTC21_172

تاریخ نمایه سازی: 30 دی 1397

چکیده مقاله:

In nature, the folding of oligomers and polymers is used to generate complex threedimensionalstructures, yielding macromolecules with diverse functions in catalysis, recognition,transport, and charge- and energy-transfer. The ortho-phenylenes are a simple class of foldamers,with the formation of helices driven by offset aromatic stacking interactions parallel to thehelical axis. The conformational behavior of o-phenylene 8-mers solvated in a series of linearalkane solvents by means of classical molecular dynamics and firstprinciples calculations wasstudied. We carried out a theoretical study on the conformational behavior of o-phenylene usingmolecular dynamics (MD) techniques. The canonical ensemble (NVT) was used to simulate asingle o-phenylene molecule in the gas phase, whereas the NPT ensemble was used to model ophenylene/solvent systems to allow for control over pressure. Molecular geometries andintermolecular interactions were described by adopting the parameterization of the OPLS allatomforce field optimized for accurate reproduction of density, latent heat of vaporization, andtorsional angle distribution for liquid hydrocarbons. we next carried out 16 ns MD simulations ofthe gas-phase o-phenylene 8-mer at 300 K starting from the coiled configuration. The systematicstudies of o-phenylene 8-mers showed that they reliably fold into helices in solution, and theeffects of factors such as solvent, the electron-withdrawing substituent and electron-releasingsubstituent on the aromatic ring, and … on the structure of this foldamer.

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نویسندگان

R Shariatpanahi

Department of Chemistry, Faculty of chemistry, K.N. Toosi University of Technology, Tehran, Iran

S Jalili

bDepartment of Chemistry, Faculty of chemistry, K.N. Toosi University of Technology, Tehran, Iran

A Pakzadiyan

cDepartment of Chemistry, Faculty of chemistry, K.N. Toosi University of Technology, Tehran, Iran