About Us

The Laboratory of Computational Chemistry is a research group at the National Centre for Biomolecular Research. Our interdisciplinary research combines chemistry, physics, math, molecular modelling, and information technology to explore the behaviour of diverse chemical structures, spanning from supramolecular to biomolecular systems. We employ cutting-edge methods for quantum mechanical calculations, docking, molecular dynamics, free energy computations, chemoinformatics and bioinformatics analyses. Additionally, we contribute to the field through novel simulation protocols and methods, employing high-performance programming languages, primarily Fortran and C/C++.

More Information

This web provides the LCC group intranet that is accessible to the group members only. Detailed information about the group can be found at the NCBR web: Laboratory of Computational Chemistry.