Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies

• Filip Fratev,
• Thomas Steinbrecher,
• Svava Ósk Jónsdóttir

Affiliations

Filip Fratev

Department of Pharmaceutical Sciences, School of Pharmacy, The University of Texas at El Paso, El Paso, Texas, United States

Thomas Steinbrecher

Schrödinger GmbH, Mannheim, Baden-Württemberg, Germany

Svava Ósk Jónsdóttir

insilTox ApS, Kongens Lyngby, Denmark