Calculating Ligand-Protein Binding Energies from Molecular Dynamics Simulations
Indications that existing parameter sets of extended Linear Interaction Energy (LIE) models are transferable between lipases from Rhizomucor Miehei and Thermomyces Lanigunosus in complex with a small set of vinyl esters are demonstrated. By calculat- ing energy terms that represents the cost of form...
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| Format: | Others |
| Language: | English |
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KTH, Skolan för kemivetenskap (CHE)
2015
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-170722 |