Publications of Esra Boz
All genres
Journal Article (2)
2021
Journal Article
22 (6), 3078 (2021)
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. International Journal of Molecular Sciences 2018
Journal Article
8, pp. 36662 - 36674 (2018)
Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst. RSC Advances Talk (3)
2022
Talk
Non-Covalent Interactions in Molecular Receptors and Crystals. Bunsen-Tagung 2022 - Understanding Dispersion Interactions in Molecular Chemistry, Giessen, Germany (2022)
Talk
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. 17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany (2022)
2021
Talk
QM calculated free energies of binding of macromolecular ligand-receptor complexes. ACS Spring Meeting 2021, virtual (2021)
Poster (8)
2022
Poster
Non-Covalent Interactions in Molecular Receptors and Crystals. CRC Computational Chemistry Gordon Research Conference “Multiscale Modeling of Complex Systems: Methods and Applications", Castelldefels, Spain (2022)
2021
Poster
Accurate receptor-ligand binding free energies from fast QM conformational chemical space sampling. CECAM Flagship Workshop: Non-Covalent Interactions in Large Molecules and Extended Materials, Lausanne, Switzerland (hybrid event) (2021)
Poster
Accurate Receptor-Ligand Binding Free Energies from QM Conformational Chemical Space Sampling. 57th Symposium on Theoretical Chemistry, virtually (2021)
Poster
Accurate receptor-ligand binding free energies from QM conformational chemical space sampling. The 2021 ISQBP Presidents´s Meeting, virtual (2021)
Poster
Accurate receptor-ligand binding free energies from fast QM conformational chemical space sampling. 723. WE-Heraeus-Seminar - Advanced Physical and Computational Techniques to Investigate Protein Dynamics , virtual (2021)
2020
Poster
Mechanisms and control of industial multistage chemical reactions from renewable resource. 2020 Virtual AIChE Annual Meeting, virtually (accepted)
2018
Poster
Reductive Amination Reaction by Control of Solvent and a Co-Catalyst. ESPA-2018 - 11th Congress on Electronic Structure: Principles and Applications, Toledo, Spain (2018)
2017
Poster
Investigation of Perfluorinated Compound-Binding to Human Hepatocyte Nuclear Factor (HNF4α). WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany (2017)