期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 5, 页码 2156-2160出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct400130b
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资金
- Wayne State University
- French National Research Agency [ANR-08-BLAN-0158]
- Agence Nationale de la Recherche (ANR) [ANR-08-BLAN-0158] Funding Source: Agence Nationale de la Recherche (ANR)
The combined Electron Localization Funtion (ELF)/ Noncovalent Interaction (NCI) topological analysis (Gillet et al J. Chem. Theory Comput. 2012, 8, 3993) has been extended to enzymatic reaction paths. We applied ELF/NCI to the reactions of DNA polymerase lambda and the epsilon subunit of DNA polymerase III. ELF/NCI is shown to provide insights on the interactions during the evolution of enzymatic reactions including predicting the location of TS from structures located earlier along the reaction coordinate, differential metal coordination, and on barrier differences with two different cations.
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