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Laboratory of Computational Chemistry & Spectroscopy

Group Members:
Prof. D.Sc. Sonia Ilieva
Prof. D.Sc. Todor Dudev
PhD students: 2

The research of the Laboratory of Computational Chemistry & Spectroscopy (Prof. D.Sc. Sonia Ilieva, Prof. D.Sc. Todor Dudev) is focused on application of quantum mechanical computations for solving problems from chemistry, biochemistry, pharmacology and medicine. The group is specialized in modelling chemical/biochemical reaction mechanisms as well as developing strategies for engineering novel proteins with pre-programmed properties and designing new drugs.

Recent References:

1.Dudev, T., Lim, C., Competition among metal ions for protein binding sites: Determints of metal ion selectivity in proteins, Chem. Rev. 114 (2014) 538-556.

2.Ilieva, S., Nalbantova, D., Hadjieva, B., Galabov, B., Aminolysis of Phenyl N-Phenylcarbamate via an lsocyanate Intermediate: Theory and Experiment, J. Org. Chem. 78 (2013) 6440-6449.

3.Dudev, T., Lim, C. Competition Between Li+ and Mg2+ in Metalloproteins. Implications for Lithium Therapy, J. Am. Chem. Soc. 133 (2011) 9506-9515.


Scientific equipment:

Computer cluster, 3 infrared instruments, 2 UV/VIS instruments