May 12, 2018

Department of Chemistry, Faculty of Science, University of Zagreb,

Horvatovac 102a, Zagreb, Croatia

Organized by

  • the Department of Chemistry, Faculty of Science, University of Zagreb
  • the Ruđer Bošković Institute, Zagreb, and
  • the Croatian Chemical Society

Sponsored by the Croatian Science Foundation and the Ministry of Science and Education.

Organization Board: Darko Babić, Danijela Barić, Marko Cvitaš, Ines Despotović, Nađa Došlić, Marko Hanževački, Tomica Hrenar, Boris Kovačević, Ivan Ljubić, Zlatko Mihalić and Robert Vianello.

Local Organizing Committee: Tomica Hrenar, Marija Bakija, Ana Mikelić, Nina Tokić, Lujo Matasović, Karlo Sović, Ivana Nikšić-Franjić, Luka Bilić and Marin Sapunar.

The purpose of the meeting is to get together computational chemists from all workfields and establish an informal and vibrant community. We believe that a single day meeting, close to our working place, yet free from our everyday duties, will serve this purpose well. Beside presentation of the research results, we would like to stimulate all forms of collaboration and networking. Discussions on the working tools and practices, workshops, crash courses and lectures on meta topics are the activities we wish to initiate at the present and subsequent meetings. Younger colleagues and students are especially encouraged to participate in this event. There is no registration fee.

We sincerely thank all the participants for joining us and contributing to this event. The photographs from the meeting can be seen here.

Program of the meeting

08:50 – 09:00

Opening addresses

1st session (moderator: Nađa Došlić)

09:00 – 09:30

Sanja Tomić (RBI)

Computational studies as an aid to the experiments in revealing the secrets of biomacromolecules

09:30 – 10:00

Valerije Vrček (FBF)

Chemical fate of pharmaceuticals and design of organometallic nucleobases – two different probes for computational methods

10:00 – 10:30

Marko Hanževački (RBI)

The binding free–energy calculation using molecular dynamics: from macrocycles to proteins

10:30 – 11:00

Coffee break

2nd session (moderator: Ivan Ljubić)

11:00 – 11:30

Sanja Koštrun (Fidelta)

Macrolide inspired macrocycles – novel templates towards drugs for un met medical needs

11:30 – 12:00

Ivan Kodrin (PMF)

Molecular electrostatic potential values as a tool for prediction of supramolecular interactions in coordination compounds

12:00 – 12:30

Ivan Marić (Srce)

Croatian scientific and educational cloud (HR-ZOO) - Project overview

12:30 – 14:00

Lunch break and poster session

3rd session (moderator: Marko Cvitaš)

14:00 – 14:30

Robert Vianello (RBI)

Computational insight into the selectivity and catalytic activity of monoamino oxidase for targeting neurodegenerative diseases

14:30 – 15:00

Mario Vazdar (RBI)

Arginine “magic”: guanidinium like-charge ion pairing from aqueous salts to cell penetrating peptides

15:00 – 15:30

Tomica Hrenar (PMF)

Strategies for full conformational analysis

15:30 – 15:35

Closing remarks

15:35 – 17:00

Poster session with more coffee