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

How Does the Reductase Help To Regulate the Catalytic Cycle of Cytochrome P450 3A4 Using the Conserved Water Channel?

(2010) Dan Fishelovitch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Absolute FKBP binding affinities obtained via nonequilibrium unbinding simulations

(2009) F. Marty Ytreberg   JOURNAL OF CHEMICAL PHYSICS

Reduced Catalytic Activity of P450 2A6 Mutants with Coumarin: A Computational Investigation

(2009) Weihua Li et al.   Journal of Chemical Theory and Computation

Ligand Entry and Exit Pathways in the β2-Adrenergic Receptor

(2009) Ting Wang et al.   JOURNAL OF MOLECULAR BIOLOGY

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

Computational Insights into the Mechanism of Ligand Unbinding and Selectivity of Estrogen Receptors

(2009) Jie Shen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Protein-Protein Interaction Investigated by Steered Molecular Dynamics: The TCR-pMHC Complex

(2008) Michel A. Cuendet et al.   BIOPHYSICAL JOURNAL

Ligand Escape Pathways and (Un)Binding Free Energy Calculations for the Hexameric Insulin-Phenol Complex

(2008) Harish Vashisth et al.   BIOPHYSICAL JOURNAL

Ligand unbinding pathways from the vitamin D receptor studied by molecular dynamics simulations

(2008) Mikael Peräkylä   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS