Application of a Ligand-Based Theoretical Approach to Derive Conversion Paths and Ligand Conformations in CYP11B2-Mediated Aldosterone Formation

Luc Roumen, Bram Van Hoof, Koen Pieterse, Peter A. J. Hilbers, Erica M. G. Custers, Ralf Plate, Marcel De Gooyer, Ilona P. E. Beugels, Judith M. A. Emmen, Dirk Leysen, Jos F. M. Smits, Harry C. J. Ottenheijm, J. J. Rob Hermans

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Pages (from-to)2441-2448
JournalJournal of Computational Chemistry
Volume32
Issue number11
DOIs
Publication statusPublished - Aug 2011

Keywords

  • CYP11B1
  • CYP11B2
  • aldosterone synthesis
  • Fukui index
  • multistep conversion

Cite this

Roumen, L., Van Hoof, B., Pieterse, K., Hilbers, P. A. J., Custers, E. M. G., Plate, R., De Gooyer, M., Beugels, I. P. E., Emmen, J. M. A., Leysen, D., Smits, J. F. M., Ottenheijm, H. C. J., & Hermans, J. J. R. (2011). Application of a Ligand-Based Theoretical Approach to Derive Conversion Paths and Ligand Conformations in CYP11B2-Mediated Aldosterone Formation. Journal of Computational Chemistry, 32(11), 2441-2448. https://doi.org/10.1002/jcc.21827