Sentence examples for optimal docking from inspiring English sources
Identifying optimal docking parameters for a target protein prior to virtual screening can improve experimental hit rates.
Then, the molecular docking and molecular dynamics (MD) simulations were employed to validate the optimal docking conformation and explore the binding affinities.
A script for calculating the optimal docking box size is freely available at www.brylinski.org/content/docking-box-size.
Depending on the evaluation metric, the optimal docking box size gives better ranking in virtual screening for about two-thirds of target proteins.
We propose a new procedure for calculating the optimal docking box size that maximizes the accuracy of binding pose prediction against a non-redundant and representative dataset of 3,659 protein-ligand complexes selected from the Protein Data Bank.
The optimal docking area method indicates that these areas may play a role in the dimerization of PDCD10 [45].
For example, a protein-protein complex residing in the bound conformational state while performing its function and before proceeding to the dissociation state, or the components of the complex becoming trapped in a local minimum of the free energy landscape before finding their optimal docked, and fully functional, conformational state.
The advantages of such an approach are that the function does not rely on assay data and that it can potentially use the "noise" binding data to recognize the sub-optimal docking interactions inherent in SVS calculations.
This model captures all modes of the vehicle dynamics and is the basis for the design of a hybrid model predictive control strategy that ensures the stability of the hybrid dynamics and provides optimal maneuvering, docking on walls as well as sliding on them.
In addition, the optimal computer docking model uses the substrate-free open conformation of P450cin.
It turned out that the NWA geometry of a gently sloped vertical wall was optimal for selective docking of single liposomes without capillary resistances.
