Computational Chemistry

Computational chemistry and material science is one of the highlighted research areas in computational science and a typical heavy user of HPC resources. The computational technologies are an indispensable tool for investigations in domains like quantum molecular dynamics, molecular modelling, nano-technology and design of new materials. Considering the size of the problems to be studied, the required calculations are extremely computationally intensive. Thus HPC would greatly facilitate the proposed work allowing the researchers to deal not only with “pilot” or model systems but to work on big and complicated real systems, which are physically and technologically more significant and challenging. These studies will extend understanding of some fundamental science issues and are of practical importance for pharmaceutical industry, nanotechnology, biomedicine, and many others.

Initially Computational Chemistry VRC supports 7 applications with main developers in 6 SEE countries, collaborating with scientists from more than 20 advanced research centers in Europe.

  • CFDOF - CFD Analysis of Combustion
    Faculty of Mech. Engineering, University of Banja Luka (UoBL), Bosnia - Herzegovina
  • CompChem - Quantum Mechanical, Molecular Mechanics, and Molecular Dynamics computation in chemistry
    Univeristy of Belgrade, Faculty of Chemistry, Republic of Serbia
  • FMD-PA - Design of fullerene and metal-diothiolene-based materials for photonicapplications
    Computational Chemistry Group of NHRF, Greece
  • HC-MD-QM-CS - Hybrid Classical/Quantum Molecular Dynamics – Quantum Mechanical Computer Simulation of Condensed Phases
    UKIM, Institute of Chemistry, Faculty of Natural Science and Mathematics,FYROM
  • ISyMAB - Integrated System for Modeling and data Analysis of complexBiomolecules
    IFIN-HH/DPETI, Romania
  • MDCisplatin - Molecular Design of Platinum Group Metal Complexes as Potential Non-classical Cisplatin Analogues
    Acad. Roumen Tsanev Institute of Molecular Biology-BAS, Bulgaria
  • PCACIC - Principal component analysis of the conformational interconversions in large-ring cyclodextrins
    IOCCP-BAS, Bulgaria