Equivalence between Euler angle conventions for the description of tensorial interactions in liquid NMR: application to different software programs - Université de Montpellier
Article Dans Une Revue Journal of Biomolecular NMR Année : 2013

Equivalence between Euler angle conventions for the description of tensorial interactions in liquid NMR: application to different software programs

Résumé

Long-range orientational restraints derived from alignment or rotational diffusion tensors have greatly contributed to the expansion of applications in biomolecular NMR. The orientation of the principal axis system of these tensors is usually described by the so-called Euler angles. However, no clear consensus has emerged concerning the convention of the associated orthogonal rotations. As a result, the different programs that derive or predict them have adopted different conventions, which make comparison between their results difficult. Moreover, the rotation schemes are seldom completely described. Here, we summarize the different conventions, determine which ones are adopted by commonly used software packages, and establish the formal equivalencies between the different calculated Euler angles.

Dates et versions

hal-03472306 , version 1 (09-12-2021)

Identifiants

Citer

Patrice Dosset, Philippe Barthe, Martin Cohen-Gonsaud, Christian Roumestand, Hélène Déméné. Equivalence between Euler angle conventions for the description of tensorial interactions in liquid NMR: application to different software programs. Journal of Biomolecular NMR, 2013, 57 (3), pp.305-311. ⟨10.1007/s10858-013-9790-2⟩. ⟨hal-03472306⟩
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