Multiple molecular recognition mechanisms. Cytochrome P450 - A case study

Research output: Contribution to journalArticlepeer-review


  • R.C. Wade
  • D. Motiejunas
  • K. Schleinkofer
  • Ilme Sudarko
  • A. Banerjee
  • A. Kariakin
  • C. Jung

Colleges, School and Institutes

External organisations

  • University of Jember
  • EML Research
  • Wayne State University
  • University of Würzburg
  • Max Delbrück Center for Molecular Medicine


Biomolecular recognition is complex. The balance between the different molecular properties that contribute to molecular recognition, such as shape, electrostatics, dynamics and entropy, varies from case to case. This, along with the extent of experimental characterization, influences the choice of appropriate computational approaches to study biomolecular interactions. Here, we present computational studies of cytochrome P450 enzymes and their interactions with small molecules and with other proteins. These interactions exemplify some of the diversity of molecular determinants of binding affinity and specificity observed for proteins and we discuss some of the challenges that they pose for molecular modelling and simulation.


Original languageEnglish
Pages (from-to)239-244
Number of pages6
JournalBiochimica et Biophysica Acta. Proteins and Proteomics
Issue number1-2
Publication statusPublished - 30 Dec 2005