Associate Professor, Institute of Optical Materials and Technologies (IOMT)
Dr. Nikoleta Kircheva
Computational Chemistry and Molecular Modelling group
Computational studies to get insight into the thermodynamics of the Ga3+/Fe3+ competition for binding heme B-contained in bacterial catalase. In particular, the synergy between quantum mechanics and molecular mechanics methods is used to obtain a complete picture of the process, including the role of the protein surrounding on the thermodynamics of the process.
