Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)
- 作者Christophe Gourlaouen; Jean-Philip Piquemal; Trond Saue; Olivier Parisel
- 卷第27卷
- 期第2期
- 印刷ISSN0192-8651
- 电子ISSN1096-987X
- 文件大小312.40KB
- 发表时间2006
- DOI10.1002/jcc.20329
- 页码142-156
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