Limiting assumptions in structure-based design: Binding entropy

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14 Scopus citations


In order to deal with the complexity of biological systems at the atomic level, limiting assumptions are often made which do not reflect the reality of the system under study. One example is the assumption that the entropy of binding of the macromolecule is not influenced significantly by the different ligands. Recent experimental data on ligands binding to HIV-1 protease challenge this assumption.

Original languageEnglish
Pages (from-to)3-8
Number of pages6
JournalJournal of Computer-Aided Molecular Design
Issue number1
StatePublished - Jan 2012


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