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This approach allows a quick detecting of manifold crystal structures in extensive data sets, an estimation of the number of minima for an energy landscape, a control over the progress of crystal structure generation during runtime, and a quick analysis of results of crystal structure predictions.
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An extensive structural manifold of short hydrogen bond-mediated, active site-directed, serine protease inhibition motifs is revealed in a set of over 300 crystal structures involving a large suite of small molecule inhibitors (2- 2-phenol -indoles and 2- 2-phenol -indolesdazoles) determined over a wide range of pH (3.5–11.4).
crystal structures.
Crystal structures of w.t.
The crystal structures were examined by XRD.
Insets show the corresponding crystal structures.
The chalcogens have varying crystal structures.
solved crystal structures.
Sergey Dibrov determined crystal structures.
For correct crystal structures, r.m.s.
(C ) X-ray crystal structures.
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