Another main interest is to understand how crowded environments affect protein-ligand binding and enzyme catalysis. While experiments and simulations to characterize proteins are usually performed using low concentration of proteins, the environment inside cells is crowded with different macromolecules. Such environment may affect binding and catalysis through excluded volume effects and quinary interactions.
Publications
Ganna Gryn’ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C. Wade, Ariane Nunes-Alves, Thereza A. Soares, Kenneth Jr. Merz
Journal of Chemical Information and Modeling, vol. 64, 2024, pp. 5737-5738
Characterization of the Bottlenecks and Pathways for Inhibitor Dissociation from [NiFe] Hydrogenase
Farzin Sohraby, Ariane Nunes-Alves
Journal of Chemical Information and Modeling, vol. 64, 2024, pp. 4193-4203
Fiona Berger, Guillermo M. Gomez, Cecilia P. Sanchez, Britta Posch, Gabrielle Planelles, Farzin Sohraby, Ariane Nunes-Alves, Michael Lanzer
Nature Communications, 2023
Advances in computational methods for ligand binding kinetics
Farzin Sohraby, Ariane Nunes-Alves
Trends in Biochemical Sciences, 2023
AlphaFold2 in Molecular Discovery
Ariane Nunes-Alves, Kenneth Merz
Journal of Chemical Information and Modeling, vol. 63, 2023, pp. 5947-5949
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Projects
Courses
Anwendung von Computern in der Chemie
winter semester 2022/2023
- application of computers in chemistry; master degree