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1. 1. Understanding structural features of biomolecular interactions : from classical simulations to ab initio calculations

   Författare :Yossa Dwi Hartono; Karolinska Institutet; Karolinska Institutet; []
   Nyckelord :;

   Sammanfattning : The structures of biomolecules and their interactions dictate their functions. In this thesis, five papers are presented to illustrate how the dynamics of biomolecules can be investigated and derivation of desired thermodynamic quantities obtained by utilising a diverse range of computational techniques, from simulations utilising classical mechanical descriptions to calculations employing quantum mechanical descriptions. LÄS MER