Journal article
Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites
- Abstract:
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The interaction between any two biological molecules must compete with their interaction with water molecules. This makes water the most important molecule in medicine, as it controls the interactions of every therapeutic with its target. A small molecule binding to a protein is able to recognize a unique binding site on a protein by displacing bound water molecules from specific hydration sites. Quantifying the interactions of these water molecules allows us to estimate the potential of the ...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Version of record, pdf, 2.3MB)
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- Publisher copy:
- 10.1088/0953-8984/28/34/344007
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Authors
Funding
+ Engineering and Physical Sciences Research Council
More from this funder
Grant:
EP/F032773/1
EP/J017639/1
Bibliographic Details
- Publisher:
- IOP Publishing Publisher's website
- Journal:
- Journal of Physics: Condensed Matter Journal website
- Issue:
- 34
- Publication date:
- 2016-07-01
- Acceptance date:
- 2016-04-12
- DOI:
- ISSN:
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0953-8984 and 1361-648X
- Source identifiers:
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637501
Item Description
- Keywords:
- Pubs id:
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pubs:637501
- UUID:
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uuid:0b030066-fda0-4d71-be5d-d2ad6994a472
- Local pid:
- pubs:637501
- Deposit date:
- 2016-08-27
Terms of use
- Copyright holder:
- IOP Publishing
- Copyright date:
- 2016
- Notes:
-
© IOP Publishing. Original content from this work may be used under the terms
of the Creative Commons Attribution 3.0 licence.
- Licence:
- CC Attribution (CC BY)
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