Search by tag «Molecular Modeling» 4 results

• ITMO and AIRI Open AI-Powered Lab to Model Complex Molecular Systems

  ITMO University and AIRI Institute have opened a virtual laboratory for molecule digital design where scientists from different cities will develop complex molecular systems using AI. They will train AI to analyze and predict the properties of molecules, generate custom-built molecular systems, and design more advanced algorithms. The findings are expected to accelerate the development of medications, materials, and molecular complexes.

  02.06.2026

• ITMO Scientists Create Fast and Accurate Tool for Calculating Cavity Volumes in Calixarenes

  Researchers at ITMO have developed CaviDAC, an open-source software program that can accurately calculate the volumes of calixarenes – intramolecular cavities in cup-shaped structures. With computational modeling tools and the algorithms for building closed-shell molecules at its core, the solution surpasses its competitors in terms of convenience of use, as well as speed and accuracy. The developed software will be helpful when designing medicines, sorbents, and catalysts with desired characteristics. The results of the study are published in Advanced Theory and Simulations.

  05.12.2025

• Quantum Liquid “Cooling” Without “Evaporation” Described at ITMO

  Researchers from ITMO University have suggested a precise model that describes the “cooling” or the loss of “extra” energy in polariton condensate, a special kind of quantum liquid. For this purpose, the physicists rewrote the main equation, adding a new summand that describes energy redistribution within a system without particle loss. The new approach will make it possible to model the behavior of quantum environments more precisely, which may be beneficial in the development of elements for optical computing systems, energy-efficient photonic chips, and other next-gen quantum optical devices. The study was described in a paper published in Physical Review B. 

  31.10.2025

• Every Project Is a New Challenge: ITMO Fellow Iuliia Melchakova Talks Molecular Design, Spintronics, and Studying in South Korea

  From developing new drugs to predicting molecular properties and establishing fast information transfer – to accomplish these tasks, scientists turn to molecular design. This field is also studied at ITMO, and for this article we spoke with Iuliia Melchakova, an ITMO Fellow, to learn more about its applications.

  17.11.2023