CORDIS Project
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This project focuses on developing efficient computational methods for calculating potential energy surfaces of large biomolecules, such as proteins. It aims to enhance quantum chemistry techniques to provide accurate simulations for understanding molecular structures and dynamics.
Modern computational methods of quantum chemistry are valuable and well-established tools for interpretations, refinements, and even predictions of experimental results.
Recent advances within linear-scaling (with the system size) approaches allowed routine and efficient treatments of electronic structures of much larger molecular systems than those accessible in previous decades.
This has the potential to extend the applicability of quantum chemistry to very large biomolecules.
However, reachin…
AARHUS UNIVERSITET
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