Accurate prediction of copper ligand binding energies

Date

2024-8-15

Author

Yükrük, Can

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In this study, a computational protocol was developed to estimate the binding free energy of trientine derivatives to copper in water. Our protocol is based on molecular dynamics simulations, which were run using a carefully designed set of parameters that ensure balanced interactions between copper, water, and trientine derivates. A biased molecular dynamics technique, umbrella sampling was employed to enhance the sampling of the complex system. The goal of this research is to aid in the discovery of new chelators for the treatment of Wilson's disease by providing accurate predictions of copper-ligand binding free energy. The protocol was designed to be both reliable and computationally affordable.

Subject Keywords

Wilson's disease, Umbrella sampling, Molecular dynamics

URI

https://hdl.handle.net/11511/111391

Collections

Graduate School of Natural and Applied Sciences, Thesis