Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations

Predicting Drug Metabolism by Cytochrome P450 2C9: Comparison with the 2D6 and 3A4 Isoforms

(2012) Patrik Rydberg et al.   ChemMedChem

Malleability and Versatility of Cytochrome P450 Active Sites Studied by Molecular Simulations

(2012) Chris Oostenbrink et al.   CURRENT DRUG METABOLISM

Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation

(2011) Nathan Schmid et al.   COMPUTER PHYSICS COMMUNICATIONS

Calculation of binding free energies of inhibitors to plasmepsin II

(2011) Denise Steiner et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculation of Relative Free Energies for Ligand-Protein Binding, Solvation, and Conformational Transitions Using the GROMOS Software

(2011) Sereina Riniker et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism

(2010) Rayomand J. Unwalla et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Inhibition and induction of human cytochrome P450 enzymes: current status

(2008) Olavi Pelkonen et al.   ARCHIVES OF TOXICOLOGY

Impact of Plasticity and Flexibility on Docking Results for Cytochrome P450 2D6: A Combined Approach of Molecular Dynamics and Ligand Docking

(2008) Jozef Hritz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Analysis of CYP2D6 substrate interactions by computational methods

(2007) Yuko Ito et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING