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Figure 1
(a) Definition of terms relative to a given bond, drawn in black. (b) Separation and explanation of terms relating to the ensemble (average atom position, bond and atom-point cloud) and a single conformer in black (point-to-point bond and atom point). (c) The flexless structure incorporates no additional flexibility. (d) The flexless structure is used to calculate the value of sjn for each atom point, the dot product between [\Delta{\hat{\bf a}^{j}_{n}}] and [{\hat{\bf b}^{j}_{n}}], which can take a value of −1 to +1. These values are used to apply flex to the structure for a given bond by determining the relative magnitude of torsional deviation ([\Delta t^{j}_{n}] values). (e) This can be introduced via propagation through downstream bonds through simple recursion. (f) Flex can also be introduced only for upstream bonds by modifying the atom-point cloud of the anchor atom with simultaneous correction of the [\Delta\theta_n^j] angles of the given bond to ensure no change in the downstream bond directions.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 77| Part 4| April 2021| Pages 424-437
https://doi.org/10.1107/S2059798321000826
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