Wiki source code of MLCE-prediction
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| 5 | = MLCE-prediction of PPIs = | ||
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| 7 | Giorgio Colombo Group (UNIPV) | ||
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| 15 | = What MLCE are? = | ||
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| 17 | 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. | ||
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| 19 | 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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| 22 | [[image:image-20230111154750-1.png||height="263" width="536"]] | ||
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| 24 | Since the first eigenvector contains most of the relevant energy information about the interactions in the system, we can approximate the matrix energy to the first eigenvector: | ||
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| 27 | [[image:image-20230111154917-1.png||height="47" width="225"]] | ||
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| 31 | = How to use the script = | ||
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| 33 | Please see the attached documentation files in Drive repository. | ||
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| 39 | {{box title="**Contents**"}} | ||
| 40 | {{toc/}} | ||
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