Investigation of Indazole Unbinding Pathways in CYP2E1 by Molecular Dynamics Simulations

Membrane Position of Ibuprofen Agrees with Suggested Access Path Entrance to Cytochrome P450 2C9 Active Site

(2011) Karel Berka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure and Dynamics of the Membrane-Bound Cytochrome P450 2C9

(2011) Vlad Cojocaru et al.   PLoS Computational Biology

Human Cytochrome P450 2E1 Structures with Fatty Acid Analogs Reveal a Previously Unobserved Binding Mode

(2010) Patrick R. Porubsky et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Exploring coumarin egress channels in human cytochrome p450 2a6 by random acceleration and steered molecular dynamics simulations

(2010) Weihua Li et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Absolute FKBP binding affinities obtained via nonequilibrium unbinding simulations

(2009) F. Marty Ytreberg   JOURNAL OF CHEMICAL PHYSICS

Theoretical Characterization of Substrate Access/Exit Channels in the Human Cytochrome P450 3A4 Enzyme: Involvement of Phenylalanine Residues in the Gating Mechanism

(2009) Dan Fishelovitch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structures of Human Cytochrome P-450 2E1

(2008) Patrick R. Porubsky et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Very fast prediction and rationalization of pKa values for protein-ligand complexes

(2008) Delphine C. Bas et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS