The lecture was about free energy calculations in the context of molecular simulation. Beside free energy perturbation studies the methods based on the Poisson-Boltzmann method were presented. The workshop that took place in Malaysia was aimed in increasing the level of drug design in southeast Asia.
D.10 Educational activities
COBISS.SI-ID: 4338458Andrej Perdih was awarded Krka prize for his PhD thesis. In his awarded work he used available structural and kinetic data to construct a complex dynamical model of the MurD ligase from E. coli. Furthermore, by utilizing available structural data for MurD and MurE enzymes he identified a novel class of dual MurD/MurE inhibitors which as a possible D-Glu surrogate contain benzene-1,3-dicarboxylic fragment.
E.01 National awards
COBISS.SI-ID: 4296986It is shown how the constraints that are imposed by the functionality at various levels of the cellular machinery are shaping the dinucleotide replacement patterns. CpG islands, exons and repeat containing sequences are compared with the unselective choice of sequences.
B.06 Other
COBISS.SI-ID: 4299290The lecture was about dynamics of proton transfer processes in small hydrogen-bonded systems and enzymes. The relevance of nuclear quantum effects for receptor triggering was discussed.
B.04 Guest lecture
COBISS.SI-ID: 4309274Results of fragment-based design of novel inhibitors of DNA gyrase B and their potential application as antimicrobals was presented on a conference attended by the officials of industrial research divisions of the leading pharmaceutical companies. A very positive feedback on our results was obtained.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 4138010