Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes.

@article{Riley2007AssessmentOT,
  title={Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes.},
  author={Kevin E. Riley and Pavel Hobza},
  journal={The journal of physical chemistry. A},
  year={2007},
  volume={111 33},
  pages={8257-63}
}
In the past several years the MP2 method has been used extensively in studies of noncovalent interactions within biological systems such as proteins, DNA/RNA, and protein-ligand complexes. In this work we assess the performance that can be expected of this method, when paired with several different medium and extended basis sets, for the accurate… CONTINUE READING