Computational Chemistry Day 2023
(Department of Chemistry, Faculty of Science, Zagreb, September 15-16, 2023)
The Book of Abstracts is available here.
Pre-conference workshop
Friday, September 15th, 2023
16:00 – 19:00 Emir Imamagić (Srce, Zagreb) and Davor Šakić (FPB, Zagreb)
Introductory and Advanced Use of Scripting in Computational Chemistry
The Conference
Saturday, September 16th, 2023
08:45 – 09:00 Opening addresses
1st session (moderator: Darko Babić)
09:00 – 09:30 Marin Sapunar (RBI)
Determining neutral fragments formed by electron impact excitation of large molecules (IL)
09:30 – 10:00 Vedran Miletić and Matea Turalija (FIDT, Rijeka)
Molecular dynamics simulation for exascale supercomputing era: scientific research and software engineering challenges (IL)
10:0 – 10:15 Gordan Horvat (DC-FS, Zagreb)
On the interface between experiment and computation, the experimentalists viewpoint (CL)
10:15 – 10:30 Gaëlle Bouder (UPPA, Pau, France) and Philippe Carbonniere
Degradation of the interface between fluorinated polymer electrolyte and lithium metal anode using first-principles theory (CL)
10:30 – 11:00 Coffee break
2nd session (moderator: Robert Vianello)
11:00 – 11:30 Ivan Kodrin (DC-FS, Zagreb), Ivana Biljan, Marijana Ðaković and Mojca Čakić Semenčić
Computational chemistry as a tool for the design of functional materials (IL)
11:30 – 12:00 Višnja Stepanić (RBI, Zagreb), Zlatko Brkljača and Maja Majerić Elenkov
Computational insights into the biocatalytic activity of C-type halohydrin dehalogenase HheC (IL)
12:00 – 12:15 Giovana Miti Aibara Paschoal (UPPA, Pau, France), William Lafargue-Dit-Hauret, Roger C. Hiorns and Didier Bégué
Molecular design and computational investigation of optoelectronic properties of conjugated polymers for OPV cells (CL)
12:15 – 12:30 Luis Acevedo (UPPA, Pau, France), Jimmy Castillo and Germain Salvato Vallverdu
Aggregation phenomenon and effects of trapped compounds in complex mixture by molecular dynamics simulations (CL)
12:30 – 12:45 Emir Imamagić, Kristijan Mrkalj (Srce), Tomica Hrenar, Darko Babić and Borislav Kovačević
Computational chemistry on the Supek supercomputer (CL)
12:45 – 14:30 Lunch break
3rd session (moderator: Ivan Kodrin)
14:30 – 15:00 Zoran Štefanić (RBI, Zagreb), Aleksandra Maršavelski and Boris Gomaz
Allosteric communication in enzymes through advanced visualization of MD simulations (IL)
15:00 – 15:30 Karlo Sović (DC-FS, Zagreb)
Modelling multidimensional potential energy surfaces by deep reinforcement learning (IL)
15:30 – 16:00 Marina Juribašić (RBI, Zagreb)
Computational study of deuteration of palladated azobenzenes by cysteine-d4 (IL)
16:00 – 16:15 Željka Sanader Maršić (FS, Split), Dušica Maysinger, Evan Rizzel Gran, Adeola Shobo, Jun-Ray Macairan, Issan Zhang, Martina Perić Bakulić, Rodolphe Antoine, Gerhard Multhaup and Vlasta Bonačić-Koutecky
Insights into the impact of gold nanoclusters Au10SG10 on human microglia (CL)
16:15 – 16:30 Marina Šekutor (RBI, Zagreb)
Characterization of diamondoid clusters emerging in helium nanodroplets (CL)
16:30 – 16:45 Bruno Mladineo (RBI, Zagreb)
A machine learning approach to study of thermosalient molecular crystals (CL)
16:45 – 16:50 Concluding remarks
Poster and e-poster session with more coffee
17:15 – 17:30 Online polls for the best poster and the best e-poster
17:30 – 17:45 The best poster and the best e-poster awards
The prize for the best poster has been awarded to Nina Tokić, for the poster
Nina Tokić and Marko Tomislav Cvitaš
Vibrational Tunneling Spectra of the Water Hexamer Prism
while the prize for the best e-poster went to Matej Kožić, for the e-poster
Matej Kožić and Branimir Bertoša
Trajectory Maps: Protein Molecular Dynamics Visualization and Analysis
(IL): invited lecture, (CL): contributed lecture
More photographs from the meeting can be found here.
Computational Chemistry Day 2022
(Ruđer Bošković Institute, Zagreb, September 24, 2022)
The Book of Abstracts is available here.
08:45 – 09:00 Opening addresses
1st session (moderator: Ines Despotović)
09:00 – 09:30 Luca Grisanti (RBI)
Multiscale Modeling of Organic and Bio-materials: Energy Transfer and Molecular Excitons (IL)
09:30 – 10:00 Davor Šakić (FBF)
Shining Light on the Old Reaction; Reneissance of the Hofmann–Löffler–Freytag Reaction (IL)
10:00 – 10:20 Davor Oršolić (RBI) and Tomislav Šmuc
Compound-Kinase Binding Affinity Prediction with Confidence Guarantees (CL)
10:20 – 10:40 Ana Mikelić (PMF-KO), Alma Ramić, Ines Primožić and Tomica Hrenar
Evolution of Inhibition Models for Fluorinated Cinchona Alkaloids by Machine Learning (CL)
10:40 – 11:10 Coffee break
2nd session (moderator: Robert Vianello)
11:10 – 11:40 Sanja Koštrun et al. (Selvita, d.o.o)
Macrolide Inspired Macrocycles as Effective Disruptors of the IL-17A/IL-17RA Interaction (IL)
11:40 – 12:10 Branimir Bertoša (PMF-Zagreb, KO), Sanja Škulj, Antun Barišic and Zoe Jelić Matošević
Computational Study as Guideline for Experimental Research (IL)
12:10 – 12:30 Jurica Novak (OBT-RI)
Computational Chemistry Artillery Against Viruses (CL)
12:30 – 12:50 Dobriša Dobrenić, Emir Imamagić (Srce) and Ivan Marić
Project HR-ZOO – The Final Stages of Implementation (CL)
12:50 – 14:00 Lunch break
3rd session (moderator: Nađa Došlić)
14:00 – 14:30 Mihael Eraković and Marko Cvitaš (PMF-Zagreb, FO)
Vibrational Tunneling Spectra of Molecules via Instanton Theory (IL)
14:30 – 14:50 Mihael Eraković (RBI), Mohamad Al-Jabiri, Aran Insausti, Wolfgang Jäger and Marko T. Cvitaš
Substituent Effect on Tunneling in Heterodimers of Benzoic Acids (CL)
14:50 – 15:10 Gordan Horvat, Marina Kveder and Jiangyang You (RBI)
Modelling Electron Spin Decoherence at Low Temperatures (CL)
15:10 – 15:30 Zara Škibola, Ita Gruić Sovulj and Aleksandra Maršavelski (PMF-KO)
How Norvaline Affect the Stability of Secondary Protein Structures – a Computational Study (CL)
15:30 – 15:50 Tomislav Piteša (RBI), Marin Sapunar and Nađa Došlić
How to Interpret Trajectory Surface Hopping Dynamics? (CL)
15:50 – 16:00 Concluding remarks
16:00 – 18:00 Poster session
18:00 – 24:00 Party near the pool
(IL): invited lecture, (CL): contributed lecture
More photographs from the meeting can be found here.
Computational Chemistry Day 2019
(Faculty of Pharmacy and Biochemistry, Zagreb, May 11, 2019)
The Book of Abstracts is available here.
09:00–09:30 Opening addresses
1st session (moderator: Nađa Došlić)
09:30–10:00 Zlatko Mihalić (PMF, Zagreb)
Computational chemistry today, or how to obtain accurate numbers with minimum effort
10:00 – 10:30 Marina Šekutor (RBI)
Configuration and reactivity of diamondoids on a Cu(111) surface
10:30 – 11:00 Antonija Tomić (RBI), Gordan Horvat, Michael Ramek, Dejan Agić, Hrvoje Brkić and Sanja Tomić
Development of new zinc ion parameters suitable for classical MD simulations of zinc metallo-peptidases
11:00 – 11:30 Coffee break
2nd session (moderator: Ivan Ljubić)
11:30 – 12:00 Yogesh Sonavane and Larisa Zoranić (PMF, Split)
Conformational adaptivity of designed antimicrobial peptides
12:00 – 12:30 Hrvoje Rimac (FBF)
Formation of a ternary human serum albumin-indomethacine-quercetin complex and energy transfer
12:30 – 13:00 Vatroslav Letfus (Fidelta), Dubravko Jelić, Ana Bokulić, Adriana Petrinić Grba and Sanja Koštrun
Rational design, synthesis and biological profiling of new JMJD2C inhibitors
13:00 – 14:00 Lunch break and Poster session
3rd session (moderator: Marko Cvitaš)
14:00 – 14:30 Zlatko Brkljača (RBI), Sanja Škulj and Mario Vazdar
Insights into translocation of charged species along membrane proteins using advanced free energy calculations
14:30 – 15:00 Marin Sapunar (RBI), Tomislav Piteša, Davor Davidović and Nađa Došlić
Tracking excited electronic states in nuclear coordinate space
15:00 – 15:30 Tana Tandarić (RBI) and Robert Vianello
Computational insight into the MAO B enzyme irreversible inhibition
15:30 – 16:00 Karlo Sović (PMF, Zagreb) and Tomica Hrenar
Conformational analysis of fused ring systems using tensor decomposition methods
16:00 – 16:05 Closing remarks
16:05 – 18:00 Poster session with more coffee
More photographs from the meeting can be found here.
Computational Chemistry Day 2018
(Chemistry Department of the Faculty of Science, Zagreb, May 12, 2018)
The Book of Abstracts is available here.
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) and David M. Smith
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 unmet medical needs
11:30 – 12:00 Ivan Kodrin (PMF) and Marijana Đaković
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, Zagreb)
Strategies for full conformational analysis
15:30 – 15:35 Closing remarks
15:35 – 17:00 Poster session with more coffee
More photographs from the meeting can be found here.