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
