کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375271 | 1504295 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Evaluation of the kinetic isotope effect in methylamine dehydrogenase using the wave function propagation approach
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Evaluation of the kinetic isotope effect in methylamine dehydrogenase using the wave function propagation approach Evaluation of the kinetic isotope effect in methylamine dehydrogenase using the wave function propagation approach](/preview/png/5375271.png)
چکیده انگلیسی
We have evaluated the kinetic isotope effect (KIE) in the proton transfer step that determines the oxidation rate of methylamine, catalyzed by the enzyme methylamine dehydrogenase. Calculations were performed with the wave function propagation (WFP) approach, recently implemented to estimate the KIE in soybean lipoxygenase-1. Two different versions of the method were applied. Both of them produced results which are close to the experimental value of 16.8 ± 0.5. The calculation required the development of a valence-bond parameterization. In the article, we describe the procedure followed to obtain these parameters, present the results of several tests employed to assess their performance and give details of the two versions of the WFP approach used to evaluate the KIE.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 363, Issues 1â3, 18 September 2009, Pages 59-64
Journal: Chemical Physics - Volume 363, Issues 1â3, 18 September 2009, Pages 59-64
نویسندگان
Gustavo Pierdominici-Sottile, Juliana Palma,