As to MT, we at first optimize the force field parameters for metal-thiolate cluster in MT by careful comparisons of the results from the molecular modeling calculations and the experiments.

• 对于金属硫蛋白，我们首先通过了分子力学计算结果与实验数据的反复比对，优化并确定了金属硫蛋白中金属硫簇的力场参数。