Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data
 

Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data

Some recent advances in biomolecular simulation and global optimization have used hybrid restraint potentials, where harmonic restraints that penalize conformations inconsistent with experimental data are combined with molecular mechanics force fields. These hybrid potentials can be used to improve the performance of molecular dynamics, structure prediction, energy landscape sampling, and other computational methods that rely on the accuracy of the underlying force field. Here, we develop a...

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