Sentence examples for using the CaDA approach from inspiring English sources
This design was based on previous MMDSs using the CaDA approach.
While the optimization of 1 reported here was guided by MMDSs using the CaDA approach, 12 other analogs of 1 were made according to the scheme shown in Figure 4 using commercially available phenylboronic acids without the MMDSs guidance.
This study shows that it is practical to achieve a twofold improvement in inhibitory potency with a molecular weight increase of only 16 Da by adding one oxygen atom, given the guidance of the MMDSs of BoNTA endopeptidase using the CaDA approach.
The FF03 force field includes the Barcelona modification (force field pmbsc0) for nucleotide sequences mostly DNA[ 23] in combination with the amber all atom force field parameters for the CaDA approach using an explicit solvent model[ 24], was used to define parameters for docked protein-DNA complexes generated using the program HADDOCK.
The results suggest that the CaDA approach is useful for both design and optimization of zinc protease inhibitors.
The results offer an improved template for further optimization of BoNTA endopeptidase inhibitors and demonstrate that the CaDA approach is useful for both design and optimization of zinc protease inhibitors.
This optimization was guided by multiple molecular dynamics simulations (MMDSs) of the zinc-containing endopeptidase in complex with 1 using the cationic dummy atom (CaDA) approach.
Further the zinc finger protein-DNA complexes containing Zn atoms were minimized using the "cationic dummy atom approach (CaDA)" which uses four identical cationic dummy atoms to mimic zinc's 4s4p3 vacant orbital's which can adjust the lone-pair electrons of zinc coordinates, hereby simulating zinc's propensity for four-ligand coordination.
Chipotle uses the same approach.
The PISA service uses the first approach.
