What MLCE are?

MLCE stands for Matrix of Lowest Coupling Energies and they can be used to represent the region of the protein lowest dynamically coupled. This means that they are also the most prone to be involved in interaction with external partners.

Mathematically speaking this process is an energy decomposition method, which starts with the calculation of the unbound part of the potential E (van der Waals, electrostatic interactions, solvent effects) through an MM/GBSA calculation:

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