Dilek Coskun

Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing Systems

Dilek Coskun, Steven V. Jerome, Richard A. Friesner · Journal of Chemical Theory and Computation · 2016 · 93 citations

Engineering, Magnetic Resonance, Computational Chemistry +18

Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

Benjamin Rudshteyn, Dilek Coskun, John L. Weber et al. · Journal of Chemical Theory and Computation · 2020 · 45 citations · Full text

Inorganic Chemistry, Electron Correlation, Engineering +15

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals

Benjamin Rudshteyn, John L. Weber, Dilek Coskun et al. · Journal of Chemical Theory and Computation · 2022 · 35 citations · Full text

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

Dilek Coskun, Muyun Lihan, João Rodrigues et al. · Journal of Chemical Theory and Computation · 2023 · 27 citations

Model Validation, Engineering, Biochemistry +15

Reliable and Accurate Prediction of Single-Residue p <i>K</i> _a Values through Free Energy Perturbation Calculations

Dilek Coskun, Wei Chen, Anthony Clark et al. · Journal of Chemical Theory and Computation · 2022 · 22 citations