New article in Frontiers Journal on using machine learning to tune force field parameters for disordered protein systems

Congrats to Dr. Omar Demerdash on his first author paper to be published in the journal, Frontiers in Molecular Biosciences — Bimolecular modeling and simulations.

Our paper applies the ForceBalance approach (source code link: https://github.com/leeping/forcebalance), developed by Lee Ping Wang and colleagues, to refine force field parameters for intrinsically disordered protein (IDPs) ensembles.

The paper is a collaboration with the Center for Molecular Biophysics at Oak Ridge National Laboratory (Drs. Julie Mitchell, Jeremy Smith and Loukas Petridis).

This research was inspired by the fact that traditional experimental techniques such as NMR or X-ray crystallography find it challenging to resolve all of the structural diversity of IDPs.

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