CALCULATING THE INTRAMOLECULAR ELECTROSTATIC INTERACTION OF PROTEIN BASED ON CONNTINUOUS MEDIUM MODEL
根据连续介质模型计算蛋白质分子内静电相互作用能

Intramolecular electrostatic interaction of protein can be approximately and quantitatively calculated by using continuous medium model. That is to treat the system including protein molecule and solvent as consisted of continues medium with locally uniform dielectric constant. This kind model is used to calculate PK1/2 of titratable groups on protein surface and the PK. changes of titrable group at active site of mutated protein. The results are in agreement with that observed.