BioinformaticsACS OmegaPeer-reviewed
Prediction of Accurate Binding Modes using Combination of classical and accelerated Molecular dynamics and Free Energy Perturbation Calculations: An Application to Toxicity Studies
F. Fratev, Thomas B. Steinbrecher, Svava Ósk Jónsdóttir
The paper predicts accurate binding modes of PFCAs in PPARγ using combined docking, MD simulations, and FEP+ to improve toxicity studies.
32 citations