title: Multiple molecular recognition mechanisms. Cytochrome P450--a case study.
abstract: 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.
authors.affiliation: Molecular and Cellular Modeling Group, EML Research, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg, Germany. rebecca.wade@eml-r.villa-bosch.de
authors.forename: Rebecca C
authors.initials: RC
authors.lastname: Wade
authors.forename: Domantas
authors.initials: D
authors.lastname: Motiejunas
authors.forename: Karin
authors.initials: K
authors.lastname: Schleinkofer
authors.lastname: Sudarko
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Winn
authors.forename: Amit
authors.initials: A
authors.lastname: Banerjee
authors.forename: Andrei
authors.initials: A
authors.lastname: Kariakin
authors.forename: Christiane
authors.initials: C
authors.lastname: Jung
mesh_terms: D001665:Binding Sites; D019295:Computational Biology / Q000379:methods; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000378:metabolism*; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D011485:Protein Binding / Q000187:drug effects; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D013329:Structure-Activity Relationship; D013379:Substrate Specificity
chemical_list: D008024:Ligands; D011506:Proteins; D003577:Cytochrome P-450 Enzyme System