Using internal and collective variables in Monte Carlo simulations of nucleic acid structures: Chain breakage/closure algorithm and associated Jacobians
- 作者Heinz Sklenar; Daniel Wüstner; Remo Rohs
- 卷第27卷
- 期第3期
- 印刷ISSN0192-8651
- 电子ISSN1096-987X
- 文件大小169.82KB
- 发表时间2006
- DOI10.1002/jcc.20345
- 页码309-315
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