Search by tag «Advanced Theory and Simulations» 1 results

• 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