Gokul Govind

PhD Student
Member of the GRK2516
Group: Prof. Thomas Speck, Univ. of Stuttgart Physics
Contact: E-mail

Research Project Area B: Supramolecules – Theory
Molecular Dynamics Simulations of Supramolecular Self-Assembly

Sequence control is omnipresent in natural systems. The amino acid sequence arrangement in oligopeptides and proteins is for example essential in determining the structure and function of proteins. These processes, sequence control and structure formation has inspired scientists to develop supramolecular polymers via peptide sub-unit guided self-assembly, using hydrogen bonding, van der Waals interactions and hydrophobic effects. Our research aims to investigate the process of supramolecular self-assembly using molecular dynamics simulations. Specifically, we are interested in understanding how the interplay between hydrophobic and hydrophilic domains in supramolecules induces supramolecular polymerization in water. To achieve this, we employ various simulation methods such as atomistic MD simulations and coarse-grained methods. Our simulations allow us to analyze the factors that contribute to the self-assembly of these supramolecules, including the effect of different environmental conditions such as temperature and solvent polarity. By gaining a better understanding of the self-assembly process of supramolecules, we hope to provide insights that could potentially lead to the design of new materials with unique properties and applications.