May 13, 2022
In-Depth Sequence–Function Characterization Reveals Multiple Pathways To Enhance Enzymatic Activity

Phenyl Ammonia Lyase (PAL) has garnered significant attention as the active ingredient in Pegvaliase, the only FDA-approved drug for treating classical phenylketonuria (PKU). Highlights: Deep Mutational scanning (DMS) to derive functional hotspots Hybrid QM/MM techniques combined with meta-dynamics on all 4 active sites of the PAL tetramer simultaneously, to enhance the sampling of coordinates relevant to...

May 13, 2022
Identification Of Hotspots And Derive Substitution For These Hotspots To Make Enzyme Variants And Screening These Enzyme Variants With Deep Learning Using A-CNN To Derive Top 5 Enzyme Variants With Desired Kinetic Property

The invention is specific to the engineering of enzymes. The Michaelis Complex of E-S reaction is simulated using QM/MM, and MD methods. Using the QM polarized grid maps, MMPBSA. MMGBSA, low energy ES conformations that lead to the formation of attack conformation are identified. Subsequently, the enzyme is designed around the Michaelis complex where the...