Exact(1)
Based on the protocol, the lengths of the transition bonds (i.e., the covalent bonds that gradually form or break during the reaction step associated with the transition state) in the transition state are restrained according to the previous QM/MM reaction-coordinate calculations, assuming that the these bond lengths do not significantly change after the mutations.
Similar(59)
By analogy with the buckling analysis we are only interested in the pre-cracked and post-cracked states while the transition (bond rupture) process can be ignored.
These three transition bond lengths were used in all of our MD simulations on the TS1 structures.
So, these mutations are not expected to dramatically change the catalytic mechanism or significantly affect the transition bond lengths.
So, we carried out the MD simulations on the TS1 structures corresponding to E172-173 and E196-301, withetransitiontion bond lengths restrained.
It is reasonable to assume that the transition bond lengths in the TS1 structure will not significantly change after the T172R/G173Q or T172R/G173Q/L196C/I301C mutations.
A transition bond in the TS1 structure refers to a covalent bond which gradually forms or breaks in the transition state (TS1) during the first step of the chemical reaction process.
In order to simulate the TS1 structures for the enzymatic hydrolysis of cocaine, the transition bond lengths in the TS1 structure were restrained as those in our previously QM/MM-optimized TS1 structure for CocE-catalyzed hydrolysis of -cocaine.
Once we transition, those bonds are the same, but the way we experience them is irrevocably altered.
I'll likely transition into bonds as I get older, but I'm happy to take on more risk now.
Seventy percent felt that the depression had interfered with the transition and bonding with their new children.
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