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

5 , 6 Generally, published FEP calculations have showed highly significant correlation between calculated and experimental binding free energies with average errors in the range of 1 kcal/mol. 5 The FEP+ calculations are based on MD simulations and therefore explicitly consider both the enthalpy and entropy effects of the conformational flexibility of the ligand, as well as desolvation effects within the LBD.

also in 132,142 other papers