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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation

CPP 22.21: Poster

Wednesday, March 24, 2021, 16:30–18:30, CPPp

Modeling and molecular dynamics studies on induced helical polymers — •Montserrat Penaloza-Amion and Wolfgang Wenzel — Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

Helical conformation plays an important role in biological functions, such as recognition, catalysis and structural support of superstructures. Synthetic helical polymers depend on their inversion barrier and obtaining structural information of dynamic helical polymers requires advanced experimental techniques. Yashima et.al. showed that chiral amines can induce one-handed helical structure in stereoregular cis-transoid poly((4-carboxyphenyl)acetylene) (poly-1), showing intense bands of circular dichroism (CD). Helical models were created based on poly-1. Scan calculations over the dihedral backbone using density functional theory (DFT) on dimers and tetramers of poly-1 backbone were performed to understand the helicity. From these results, Counterclockwise twist with values of -41 and 130 degrees (CCW), and Clockwise twist with values of 42 and -134 degrees (CW) for backbone dihedral were obtained. Molecular Dynamics simulations were performed for 20 ns for both helical models of 20mer with chiral amines and DMSO. Our results show lowest values for RMSD for complexes polymer-R2(CCW) with 0.942 Å, and polymer-S3(CW) with 1.654 Å corresponding to the systems with higher CD intensity in the work of Yashima et.al and indicating that R2 chiral amines could induce a CCW conformation and S3 chiral amines a CW conformation on poly-1.