Sentence examples for complementarity of shape from inspiring English sources

This complementarity of shape allows the receptor and the foreign molecule to conform to each other in a fashion roughly analogous to the way a key fits into a lock.

The overall complementarity of shape and chemical interactions observed between VER-150548 and Chk1 is largely conserved in Aurora A and is consistent with VER-150548 being a potent inhibitor of these two kinases.

Furthermore, the observation that privileged scaffolds contain diverse substituents suggests the broad activity associated with privileged substructures is the result of favorable scaffold entropy, while activity against a given target is determined by entropic contributions in combination with complementarity of shape and charge resulting from enthalpic contributions of substituents.

The resulting dimer (Fig. 3) presented high quality (ProSa Z-score -6.08), a symmetric structure (each monomer is horizontally rotated in approximately 180° in relation to the other) and complementarities of shape and charge in the dimerization interfaces.

Catalysis is most likely caused by a combination of shape complementarity and specific electronic interactions between transition state and the aromatic residue H104.

ZDOCK systematically evaluates a huge number of docked conformations on a grid by using a combination of shape complementarity, electrostatics and statistical potential terms for scoring [39], and the search process is accelerated by the Fast Fourier Transformation FFTT) algorithm [11].

Docking of nilotinib and of analogues 2a c to the binding pocket of Abl and of Kit showed that the lack of shape complementarity in Kit is compensated by the stabilizing effect from its juxtamembrane region.

As mentioned in Evaluation of shape complementarity, an original docking simulation code is included in our AEP system.

Based on the calculation of shape complementarity, we used the ZDOCK algorithm to study the aptamer-Ang2 interaction.

First, f306I enlarged the active site in the forward evolution, resulting in a loss of shape complementarity to paraoxon.

The original scoring function of ZDOCK is a geometrical measure according to the degree of shape complementarity between the two docking proteins.