With aim to address the open question of accurate determination of lithium composition in anode and cathode at a defined state of charge (SOC) of lithium ion batteries (LIB), we developed a method combining electrochemical thermodynamic measurements (ETM) and computational data fitting protocol.
A docking procedure was followed using the induced-fit protocol implemented in MOE 2013.08.
PONDR-Fit protocol was employed to predict the disordered disposition in mTOR protein before virtual screening.
The disordered disposition predicted by PONDR-Fit protocol with the sequence of PKM2 protein from Swiss-Prot (UniProtKB: P14618) was displayed in Figure 1.
The sequence of IDH2 protein from Swiss-Prot (UniProtKB: P48735) was employed to predict the disordered disposition by PONDR-Fit protocol.
The disordered disposition of TRAF6 protein was predicted by PONDR-Fit protocol [ 38] with the sequence from Swiss-Prot (UniProtKB: Q9Y4K3).
The disordered disposition of residues in mTOR protein was predicted by PONDR-Fit protocol with the sequence of mTOR protein from Swiss-Prot (UniProtKB: P42345).
As structural disordered disposition in the protein may induce the side-effect and reduce the occupancy for ligand to bind with target protein, PONDR-Fit protocol was performed to predict the disordered disposition in TRAF6 protein before virtual screening.
As the disordered structure in the protein may cause the side effect and downregulation of the possibility of ligand to bind with target protein [ 22], PONDR-Fit protocol was performed to predict the disordered disposition in binding domain of PKM2 protein before virtual screening.
As structural disordered disposition in the protein may be the cause of side effect and decrease of occupancy for ligand to bind with target protein [ 28], PONDR-Fit protocol was employed to predict the disordered disposition in mTOR protein before virtual screening.
As structural disordered disposition in the protein may induce the side effect and reduce the occupancy for ligand to bind with target protein [ 44, 45], PONDR-Fit protocol was performed to predict the disordered disposition in IDH2 protein before virtual screening.
