Dilek Coskun

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations

Calculation of metallocene ionization potentials via auxiliary field quantum Monte Carlo: Toward benchmark quantum chemistry for transition metals

Computational Approaches for Protein pK a Calculations

Computational Methods for the Calculation of Electrochemical Properties and pKa Predictions

Predicting ligand-dissociation energies of 3d coordination complexes with auxiliary-field quantum Monte Carlo

Accurate quantum chemical calculation of ionization potentials: Validation of the DFT-loc approach via a large data set obtained from experiments and benchmark quantum chemical …