The program group member introduced state-of-the-art techniques for simulation of biologically active molecules in the solid state. He also prepared and led the workshop for students, focusing on practical work with molecular simulation program tools.
B.04 Guest lecture
COBISS.SI-ID: 5030938The invention relates to a pharmaceutical composition comprising an ethylene derivatives of tricyclic carbapenems in the form of pure diastereoisomers and in the form of pure geometric isomers or a salt, ester or amide derivate thereof and an antibiotic and the use of this composition as a broad band spectrum betalactamase inhibitor.
F.32 International patent
COBISS.SI-ID: 4059418The invited lecture was about nuclear quantum effects in small hydrogen bonded systems, enzymes and receptors with applications to monoaminergic systems.The lecture was in the framework of FP7 IRENE conference concerning molecular simulation of enzymatic reactions.
B.04 Guest lecture
COBISS.SI-ID: 4941594Researcher actively participated at the traditional event Lange Nacht der Wissenschaften organized on the 2. 6. 2012 by the city of Berlin to present and promote research activities and academic institutions to the interested audience. In the scope of the research group presentation where the researcher preformed his research activities he presented his research activities in German language.
D.10 Educational activities
COBISS.SI-ID: 4996122In this contribution progress of recent studies of proton transfer dynamics in the systems of biological interest will be presented. Histamine belongs to a family of biogene amines and is mostly known for its role as an inflammation mediator, neuromodulator and neurotransmitter. We modeled the nature of monoprotonated histamine hydration by using Car-Parrinello molecular dynamics. We studied vibrational spectrum associated with the NH stretching of the ring NH and amino group by a posteriori quantization of molecular motion. The effects of deuteration were considered. The calculated spectra are in very good agreement with the experiment. Additional insight into the nature of hydration of histamine was obtained by the microsolvation.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 5079322