Combined QM/MM calculations of active-site vibrations in binding process of P450cam to putidaredoxinMarek Freindorf; Yihan Shao; Jing Kong; Thomas R. Furlani · 2008

A combined density functional theory and molecular mechanics (QM/MM) study of FeCO vibrations in carbonmonoxy myoglobinMarek Freindorf; Yihan Shao; Shawn T. Brown; Jing Kong; Thomas R. Furlani · 2006

[IEEE 2007 IEEE 7th International Symposium on BioInformatics and BioEngineering - Boston, MA, USA (2007.10.14-2007.10.17)] 2007 IEEE 7th International Symposium on BioInformatics and BioEngineering - Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein CalculationsFreindorf, Marek; Jones, Matthew D.; Shao, Yihan; Kong, Jing; Furlani, Thomas R. · 2007