Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices.

Abstract excerpt

In principle, there are different protein structural parameters that can be used in computational chemistry studies to classify protein mutants according to thermal stability including: sequence, connectivity, and 3D descriptors. Connectivity parameters (called topological indices, TIs) are simpler than 3D parameters being then less computationally expensive. However, TIs ignore important aspects of protein...

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