Density functionals applied for biomolecules and their weak interactions – finished

During my Ph.D. research, I examine the weak inter- and intramolecular interactions by macromolecules of biological interest (DNA, RNA, proteins...). I use popular benchmark test sets from the literature and construct also new databases for more efficient testing. I determine the performance of several density functional methods for the description of each class of interactions relatively to highly accurate reference energies. I analyze the errors of density functional methods and the opportunities for their further developments.

Project owner:
Mezei Pál Dániel (Fizikai Kémia és Anyagtudományi Tanszék)
Web address:
Szervetlen és Analitikai Kémia Tanszék (VBK-IAACHEM)