The Studies on Broader Force Balance Problems in Protein Structure Prediction

A calculation method for the force balance of protein side-chain backbone portion was proposed and validated using experimentally determined protein 3D structural data. Taking Concanavalin A from Canavalia ensiformis as an example, the study of force balance problem of a single-chain protein found that the four parts of this protein, namely the backbone portion and non-backbone portion of the protein main chain and side chain, respectively, all agree well with the force balance conditions. At the same time, the hydrogen bonds within the protein main chain, within the protein side chain, between the protein main chain and side chain, between the protein main chain and water molecules, and between the protein side chain and water molecules are all in a state of force balance. In addition, taking Myoglobin from Mirounga angustirostris as an example, the calculations of force balance within a two-subunit protein complex also found that the aforementioned four parts of its two subunits, each satisfy the force balance conditions well. Its hydrogen bond force balance problem will continue to be discussed in future work.