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Research on shear flow [3, 7, 8] has been conducted in order to model the conformation of DNA molecules for an extended time.
With this approach, we were able to accurately model the conformation of all the complexes, and we adopt an elaboration of the T/R (tense/relaxed) terminology of allosteric states (Yifrach and Horovitz, 1995) to label the rings.
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On the basis of unperturbed chain models, the conformation parameters of HG are also calculated and compared.
Second, despite improvements in experimental and computational structure prediction methods, modeling the conformation of loops remains problematic.
Using the refined model as the starting structure, another MD simulation was focused on modeling the conformation changes of two flaps.
We have modelled the conformation of the GAC using three rigid pieces from the X-ray structure of the 70S ribosome (PDB code: 2AW4; Schuwirth et al, 2005): the 58 nts of RNA (nts 1054 1101), the N- and the C-termini domains of L11.
Importantly, the available structural data, as well as the cancer-related mutations and non-canonical stabilization of Nrf2 data support both the "hinge and latch" model and the "conformation cycling" model, and thus there are no published data which support the "hinge and latch" model that do not also support the "conformation cycling" model.
This estimation is based on C-α positions; therefore, the atomic details of the model (for example, the conformations of the side chains) should be treated with caution.
The putative substrate-binding pocket of the TXAS model fits the conformation of the TXAS-bound U44069 appropriately, but could not fit the free form of U44069.
To ensure that the active site of our model reflected the conformation of Rnl2 immediately preceding step 3 chemistry, TbREL1 active site residue R111 was given a conformation commensurate with its Rnl2 homologue, R55.
For this study, a model for the conformation of O-GlcNAc in the binding site of BtOGA was generated based on the atomic coordinates of the inhibitor PUGNAc, a transition state mimic and O-GlcNAc analog (Perreira et al. 2006).
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