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Designing a New Die...
Designing a New Diels-Alderase : A Combinatorial, Semirational Approach Including Dynamic Optimization
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- Linder, Mats (author)
- KTH,Fysikalisk kemi
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- Johansson, Adam Johannes (author)
- KTH,Fysikalisk kemi
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Olsson, Tjelvar S. G. (author)
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Liebeschuetz, John (author)
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- Brinck, Tore (author)
- KTH,Fysikalisk kemi
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(creator_code:org_t)
- 2011-08-03
- 2011
- English.
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In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. - : American Chemical Society (ACS). - 1549-9596 .- 1549-960X. ; 51:8, s. 1906-1917
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- A computationally inexpensive design strategy involving 'semirational' screening for enzymatic catalysis is presented. The protocol is based on well-established computational methods and represents a holistic approach to the catalytic process. The model reaction studied here is the Diels-Alder, for which a successful computational design has recently been published (Siegel, J. B. et al. Science 2010, 329, 309-313). While it is a leap forward in the field of computational design, the focus on designing only a small fraction of the active site gives little control over dynamics. Our approach explicitly incorporates mutagenesis and the analysis of binding events and transition states, and a promising enzyme substrate candidate is generated with relatively little effort. We estimate catalytic rate accelerations of up to 10(5).
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Chemistry
- Multidisciplinary
- Computer Science
- Information Systems
- Computer Science
- Interdisciplinary Applications
Publication and Content Type
- ref (subject category)
- art (subject category)
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