News

From Idea to Drug Candidate: What Happens When Chemistry and HPC Work Together

Nov 6th 2025

The BRAFV600E mutation is a major oncogenic driver found in melanoma, thyroid cancer, colorectal cancer, and several other malignancies — representing ~90% of all BRAF mutations.

In our latest study, we designed and evaluated a new series of thioxo–tetrahydro–pyrimidine–benzenesulfonamide compounds (P01–P16), inspired by second-generation BRAF inhibitors.

HPC Accelerated Discovery of Next-Generation BRAFV600E Inhibitors for Cancer Therapy

Oct 28th 2025

In a paper published in the Journal of Computer-Aided Molecular Design, we used high-performance computing (HPC) molecular docking and all-atom molecular dynamics to investigate the interaction of compounds with the BRAFV600E protein in its αC-OUT/DFG-IN conformation. A total of 18 compounds (B1–B18) were synthesized and characterized by spectroscopic methods.

What do you get when you cross high-performance computing with a neglected virus?

Oct 16th 2025

Our latest work, published in Advanced Theory and Simulations, explores the NS2B/NS3 protease of the Alkhumra virus (ALKV)—a rare, tick-borne flavivirus causing hemorrhagic fever in humans. No, it’s not on Big Pharma’s playlist. But with the power of HPC, we gave this overlooked virus the attention it deserves.

CIR Computer Science Seminar: AI Tools for Visual Creation

Oct 2nd 2025

Computer Science Seminar, organized by the Centre for Informatics and Computing (IRB), aims to present ongoing research and discuss current topics and emerging trends in the field of computer science. Through lectures, case studies, and open discussions, participants gain insights into areas such as high-performance computing, artificial intelligence, data science, and software engineering. The event serves as a platform for knowledge exchange, networking, and exploring future directions in this field.

CIR Computer Science Seminar: Distributed CholeskyQR for ill-conditioned matrices

Sep 21st 2025

CIR Computer Science Seminar, organized by the Centre for Informatics and Computing (IRB), aims to present ongoing research and discuss current topics and emerging trends in the field of computer science. Through lectures, case studies, and open discussions, participants gain insights into areas such as high-performance computing, artificial intelligence, data science, and software engineering. The event serves as a platform for knowledge exchange, networking, and exploring future directions in this field.

Can Resveratrol Calm the Stressed Brain? HPC and Molecular Modeling Unveil an Allosteric Mechanism of MAO-A Regulation

May 19th 2025

A recent study published in Biomedicines offers compelling insights into how resveratrol, a natural polyphenol, and its primary metabolite trans-resveratrol-3-O-glucuronide, may serve as allosteric modulators of monoamine oxidase A (MAO-A)—a key enzyme involved in regulating mood-related neurotransmitters.

Success Story: The LimitX Project at the Centre for Informatics and Computing, Ruđer Bošković Institute

May 12th 2025

Solving large-scale sparse eigenproblems in Density Functional Theory (DFT) simulations is a critical bottleneck, especially for computationally demanding biomolecular systems.

EUROCC2 Newsletter - April 2025

Apr 29th 2025

SEMINAR: Downloading and making sense of the Sky: Large Sky Surveys and AI

Feb 24th 2025

The Vera C. Rubin Observatory is a new NSF/DOE-funded facility on Cerro Pachón, Chile. It houses the 8.4m Simonyi Survey Telescope and the 3.2 Gigapixel LSSTCam camera. The Observatory is in the final stages of construction, and has just finished
its first phase of commissioning.Speaker will describe the Rubin system, provide an update on its construction and commissioning efforts, and discuss the areas where we will use HPC and AI.

Improving scientific communication and building society

Dec 4th 2024

The World Science Forum (WSF) was held in Budapest from November 20 to 23, 2024, bringing together over 1,200 participants from 122 countries. The main theme of the forum was "The Science-Policy Interface in Times of Global Transformations," with a focus on strengthening trust in science and improving collaboration between the scientific community and policymakers to ensure sustainable development and a prosperous future for humanity.

Tomorrow's technology presentation seminar: "Digital Leger Technology" - DLT on "European Blockchain Service Infrastructure" - EBSI

Nov 21st 2024

We’re excited to invite you to the EBSI-NE Forum, a unique event dedicated to exploring Distributed Ledger Technology (DLT) and its pivotal role in enhancing the European Blockchain Services Infrastructure (EBSI).

Call for Submissions: MDPI Special Issue on "Parallel, Distributed Computing, and Computational Mathematics"