Examination of the role of binding site water molecules in molecular recognition
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 entrop...
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| Format: | Others |
| Language: | English |
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SciLifeLab Stockholm
2012
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-200164 |