CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations

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

(2012) Chris Oostenbrink et al.   CURRENT DRUG METABOLISM

Crystal Structure of Human Cytochrome P450 2D6 with Prinomastat Bound

(2012) An Wang et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

A Flexible, Grid-Enabled Web Portal for GROMACS Molecular Dynamics Simulations

(2012) Marc van Dijk et al.   Journal of Chemical Theory and Computation

The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical Variables

(2012) John C. Faver et al.   Journal of Chemical Theory and Computation

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

(2011) Nathan Schmid et al.   COMPUTER PHYSICS COMMUNICATIONS

Free energy calculations of protein–ligand interactions

(2011) Anita de Ruiter et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Conformational Plasticity and Structure/Function Relationships in Cytochromes P450

(2010) Thomas C. Pochapsky et al.   ANTIOXIDANTS & REDOX SIGNALING

Improved Ligand-Protein Binding Affinity Predictions Using Multiple Binding Modes

(2010) Eva Stjernschantz et al.   BIOPHYSICAL JOURNAL

Comparative Assessment of Scoring Functions on a Diverse Test Set

(2009) Tiejun Cheng et al.   Journal of Chemical Information and Modeling

Role of Water in Molecular Docking Simulations of Cytochrome P450 2D6

(2009) Rita Santos et al.   Journal of Chemical Information and Modeling

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