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Update contact-map.md
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josemduarte committed Aug 28, 2014
commit 4f3b37b9271609ee4579c5799edbae785aae30f3
21 changes: 17 additions & 4 deletions structure/contact-map.md
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# Finding contacts within a protein chain: contact maps
# Finding contacts between atoms in a protein: contact maps

Contacts are a useful tool to analyse protein structures. It simplifies the 3-Dimensional view of the structures into a 2-Dimensional set of contacts between its atoms or its residues. The representation of the contacts in a matrix is known as the contact map. Many protein structure analysis and prediction efforts are done by using contacts, see for instance
Contacts are a useful tool to analyse protein structures. They simplify the 3-Dimensional view of the structures into a 2-Dimensional set of contacts between its atoms or its residues. The representation of the contacts in a matrix is known as the contact map. Many protein structure analysis and prediction efforts are done by using contacts. For instance they can be useful for:

+ development of structural alignment algorithms [Holm 1993][] [Caprara 2004][]
+ automatic domain identification [Alexandrov 2003][] [Emmert-Streib 2007][]
+ structural modelling by extraction of contact-based empirical potentials [Benkert 2008][]
+ structure prediction via contact prediction from sequence information [Jones 2012][]

## Getting the contact map of a protein chain

Expand Down Expand Up @@ -36,7 +41,8 @@ One can also find the contacting atoms between two protein chains. For instance

Structure structure = StructureIO.getStructure("1SMT");

AtomContactSet contacts = StructureTools.getAtomsInContact(structure.getChain(0), structure.getChain(1), 5, false);
AtomContactSet contacts =
StructureTools.getAtomsInContact(structure.getChain(0), structure.getChain(1), 5, false);

System.out.println("Total number of atom contacts: "+contacts.size());

Expand All @@ -45,6 +51,13 @@ One can also find the contacting atoms between two protein chains. For instance
```


See [DemoContacts](https://github.com/biojava/biojava/blob/master/biojava3-structure/src/main/java/demo/DemoContacts.java) for a fully working demo of the example above.
See [DemoContacts](https://github.com/biojava/biojava/blob/master/biojava3-structure/src/main/java/demo/DemoContacts.java) for a fully working demo of the examples above.



[Holm 1993]: http://www.biomedcentral.com/pubmed/8377180
[Caprara 2004]: http://www.biomedcentral.com/pubmed/15072687
[Alexandrov 2003]: http://www.biomedcentral.com/pubmed/12584135
[Emmert-Streib 2007]: http://www.biomedcentral.com/pubmed/17608939
[Benkert 2008]: http://www.biomedcentral.com/pubmed/17932912
[Jones 2012]: http://www.ncbi.nlm.nih.gov/pubmed/22101153
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