uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Examination of the role of binding site water molecules in molecular recognition
SciLifeLab Stockholm. (Computational structural and chemical biology)
2012 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
Abstract [en]

A set of algorithms were designed, implemented and evaluated in order to, first, identifyclusters of conserved waters in binding pockets, i.e. hydration sites. Then, their contributionto the free energy of binding in a ligand-protein association was quantified by calculatingtheir enthalpy and entropy. The information obtained by using these algorithms couldcontribute to the development of new drugs by generating new ligands that target specifichigh-energy, unfavorable waters. Evaluation tests show that our algorithms can indeedprovide relevant data about how hydration sites influence ligand-protein binding.

Place, publisher, year, edition, pages
2012. , 35 p.
UPTEC X, 12 026
Keyword [en]
Free energy of binding, enthalpy, entropy, ligand, hydration site, ligand-protein binding.
National Category
Other Biological Topics
URN: urn:nbn:se:uu:diva-200164OAI: oai:DiVA.org:uu-200164DiVA: diva2:622350
Educational program
Molecular Biotechnology Engineering Programme
Available from: 2013-05-21 Created: 2013-05-21 Last updated: 2013-05-21Bibliographically approved

Open Access in DiVA

fulltext(2274 kB)84 downloads
File information
File name FULLTEXT01.pdfFile size 2274 kBChecksum SHA-512
Type fulltextMimetype application/pdf

Other Biological Topics

Search outside of DiVA

GoogleGoogle Scholar
Total: 84 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 224 hits
ReferencesLink to record
Permanent link

Direct link