Results for the electric charge distribution for CNDs indicate that all the atomic sites preserve the charge neutrality, i.e., LEC = 0.
The algorithm preserves the charge assignment at grid points while splitting one particle into two, or while coalescing two particles into one.
Importantly, the overall proton transfer from Glu169 to Asp299 would also preserve the charge neutrality of the active site that includes the PSB.
Acetylation and deacetylation can be mimicked using site-specific glutamine and arginine mutations (respectively), which preserve the charge of the residue they are replacing but are not substrates for acetyl transfer or deacetylation.
Therefore, in order to preserve the charge density and incorporating lipophilicity in bPEI, we synthesized a series of N,N,N′,N′-tetramethylguanidinium-polyethylenimine (TP) polymers in a one-step reaction by treating bPEI with varying amounts of 2- 1H-benzotriazol-1-yl -1,1,3,3-tetramethyluronium hexafluorophosphate (HBTU).
This mutation prevents acetylation while preserving the positive charge at these positions.
The NC memory is expected to efficiently preserve the trapped charge due to the discrete charge storage node while also demonstrating excellent features such as fast program/erase speeds, low programming potentials, and high endurance.
Instead of assigning partial charges via the Gasteiger method implemented in Autodock tools, we preserved the partial charge assignments previously defined from the CHARMM22 topology files used for all-atom simulations.
However, we did not observe a hyperpolarizing shift with a subtotal deletion designed to preserve the local charge distribution, and other deletions narrowed the region to the KIKER containing sequence 362 372.
Replacing K5 and K12 with alanine impaired acetylation at K8, but this was rescued if either alanine was changed to arginine to preserve the positive charge.
