Abstract
Synthetic polymers are made of small structural units (monomers) that are connected by covalent bonds and have been used extensively in technology and everyday life. Thus, characterizing their structural and dynamical properties at the molecular level is essential to design new materials and understand their roles in a variety of application. However, systematic generation of synthetic polymer structures is challenging because there are great variations in arrangement of monomers and linkage methods (i.e., branching and tacticity of monomers). In this study, to facilitate the generation of all-atom and corresponding coarse-grained structures of various polymer structures, we present the development and case studies of Synthetic Polymer Builder in CHARMM-GUI (http://www.charmm-gui.org), a web-based interface to facilitate a building of complex simulation systems.
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