Approaching protein design with multisite λ dynamics: Accurate and scalable mutational folding free energies in T4 lysozyme.

Abstract excerpt

The estimation of changes in free energy upon mutation is central to the problem of protein design. Modern protein design methods have had remarkable success over a wide range of design targets, but are reaching their limits in ligand binding and enzyme design due to insufficient accuracy in mutational free energies. Alchemical free energy calculations have the potential to supplement modern design methods...

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• Amino Acid Sequence
• Amino Acids
• Molecular Dynamics Simulation
• Muramidase
• Protein Engineering