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Changes for page MLCE - PPIs prediction

Last modified by emacasali on 2023/01/11 16:04
From version 6.1
edited by emacasali
on 2023/01/10 09:58
Change comment: There is no comment for this version
To version 22.1
edited by emacasali
on 2023/01/11 15:54
Change comment: There is no comment for this version

Summary

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2 2  (((
3 3  (% class="container" %)
4 4  (((
5 -= My Collab's Extended Title =
5 += MLCE-prediction of PPIs =
6 6  
7 -My collab's subtitle
7 +Giorgio Colombo Group (UNIPV)
8 8  )))
9 9  )))
10 10  
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12 12  (((
13 13  (% class="col-xs-12 col-sm-8" %)
14 14  (((
15 -= What can I find here? =
15 += What MLCE are? =
16 16  
17 -* Notice how the table of contents on the right
18 -* is automatically updated
19 -* to hold this page's headers
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.
20 20  
21 -= Who has access? =
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:
22 22  
23 -Describe the audience of this collab.
21 +(% style="text-align:center" %)
22 +[[image:image-20230111154750-1.png||height="263" width="536"]]
23 +
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:
25 +
26 +(% style="text-align:center" %)
27 +[[image:image-20230111154917-1.png||height="47" width="225"]]
28 +
29 +Finally, we can filter the approximated interaction matrix for residues that are in geometric proximity in the structure (closer than 6).
30 +
31 +
32 +
33 += How to use the script =
34 +
35 +Please see the attached documentation files in Drive repository.
24 24  )))
25 25  
26 26  
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