Combining the Power of J Coupling and DP4 Analysis on Stereochemical Assignments: The J-DP4 Methods
A systematic study to include J couplings into DP4 formalism (J-DP4) led to the development of three alternative strategies. The dJ-DP4 (direct) approach involves a new DP4-like equation including an additional probability term given by J. The iJ-DP4 (indirect) approach explores the original DP4 method with a restricted conformational search. Despite both strategies performing better than DP4, their combined use (iJ/dJ-DP4) provided the best results, with a 2.5-fold performance improvement at similar or lower computational cost.
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| Main Authors: | , , , |
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| Other Authors: | |
| Format: | artículo biblioteca |
| Published: |
American Chemical Society
2019-05-24
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| Subjects: | Couplings, Stereochemical assignments, |
| Online Access: | http://hdl.handle.net/10261/188308 http://dx.doi.org/10.13039/501100002923 http://dx.doi.org/10.13039/501100003074 |
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