Computational Study of Ligand Binding to Protein Receptors

Paul Wembridge, Heather Robinson, Igor Novak

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)
89 Downloads (Pure)


We have determined, for the first time, the enthalpic contributions to the energy change associated with ligand reorganization (LR) upon the binding of the same ligand to multiple sites within the albumin protein receptor. Quantum mechanics based density functional theory (DFT) has been used for the LR calculations, which provides much better accuracy than previously used molecular mechanics methods (MM). Our findings show that for some ligands these enthalpic contributions can be attributed to specific structural and conformational changes.
Original languageEnglish
Pages (from-to)288-294
Number of pages7
JournalBioorganic Chemistry
Issue number6
Publication statusPublished - 2008


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