Publications of Esra Boz

Boz, E. & Stein, M. (2021)Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space SamplingInternational Journal of Molecular Sciences, 22 (6), 3078doi: 10.3390/ijms22063078.

Boz, E., Tüzün, N. S., & Stein, M. (2018)Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalystRSC Advances, 8, 36662–36674doi: 10.1039/C8RA08135B.

Stein, M., Boz, E., & Heimsaat, M.Non-Covalent Interactions in Molecular Receptors and CrystalsPresented at: Bunsen-Tagung 2022 - Understanding Dispersion Interactions in Molecular ChemistryGiessen, Germany, September 7, 2022.

Stein, M., Boz, E., & Yalçin-Özkat, G.Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space SamplingPresented at: 17th German Conference on Cheminformatics and EuroSAMPL Satellite WorkshopGarmisch-Partenkirchen, Germany, May 8, 2022.

Stein, M. & Boz, E.QM calculated free energies of binding of macromolecular ligand-receptor complexesPresented at: ACS Spring Meeting 2021virtual, April 5, 2021.

Boz, E. & Stein, M.Non-Covalent Interactions in Molecular Receptors and CrystalsPresented at: CRC Computational Chemistry Gordon Research Conference “Multiscale Modeling of Complex Systems: Methods and Applications"Castelldefels, Spain, July 17, 2022.

Boz, E. & Stein, M.Accurate receptor-ligand binding free energies from fast QM conformational chemical space samplingPresented at: CECAM Flagship Workshop: Non-Covalent Interactions in Large Molecules and Extended MaterialsLausanne, Switzerland (hybrid event), August 30, 2021.

Boz, E. & Stein, M.Accurate Receptor-Ligand Binding Free Energies from QM Conformational Chemical Space SamplingPresented at: 57th Symposium on Theoretical Chemistryvirtually, September 20, 2021.

Stein, M. & Boz, E.Accurate receptor-ligand binding free energies from QM conformational chemical space samplingPresented at: The 2021 ISQBP Presidents´s Meetingvirtual, June 29, 2021.

Stein, M. & Boz, E.Accurate receptor-ligand binding free energies from fast QM conformational chemical space samplingPresented at: 723. WE-Heraeus-Seminar - Advanced Physical and Computational Techniques to Investigate Protein Dynamics virtual, April 26, 2021.

Jameel, F., Boz, E., & Stein, M.Mechanisms and control of industial multistage chemical reactions from renewable resourcePresented at: 2020 Virtual AIChE Annual Meetingvirtually, November 16, 2020.

Boz, E., Tüzün, N. Ş., & Stein, M.Reductive Amination Reaction by Control of Solvent and a Co-CatalystPresented at: ESPA-2018 - 11th Congress on Electronic Structure: Principles and ApplicationsToledo, Spain, July 17, 2018.

Boz, E. & Stein, M.Investigation of Perfluorinated Compound-Binding to Human Hepatocyte Nuclear Factor (HNF4α)Presented at: WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational ChemistsMunich, Germany, August 27, 2017.