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We investigate the interactions between the long chain α-cobratoxin (Cbtx) and the nicotinic acetylcholine receptor using a rigid body docking procedure.
Core and rim epiplasmins are required to build a unit; ring and basal body epiplasmins seem more dispensable, suggesting that they are not required for basal body docking.
Further, rigid body docking studies were performed to understand possible docking sites of the molecules on the target proteins and the mode of binding.
In contrast to TrixX [1] we use rigid body docking of pre-processed conformational ensembles of small molecules or molecular fragments with up to ten rotatable bonds.
For SASREF rigid body docking, P2 symmetry was used.
Initial rigid body docking was performed from 1000 starting configurations with the two proteins randomly oriented.
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RPDOCK is a rigid-body docking procedure and the docked complexes depend on the translation vector and the rotation angles (Fig. 2).
9 The scoring function used to evaluate the rigid-body docking poses was further optimized, for a better selection of docking solutions before the refinement step.
The ensembles of the rigid-body docking solutions generated by the simulations were subsequently used to project the docking energy landscapes onto the protein surfaces.
The DDMI protocol is implemented within the Rosetta molecular modeling program and uses rigid-body docking, sequence design, and gradient-based minimization of backbone and side-chain torsion angles to design low-energy interfaces between the scaffold and target protein.
Various complexes were generated using rigid-body docking techniques, and the two lowest energy complexes (1 and 2) were relaxed using molecular dynamics simulations with explicit solvent and subjected to further characterization.
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