数值计算在蛋白质耐热性测定中的应用

通常蛋白质的热变性是一个两态过程，理论上可用非线性方程来表示。在求其热变性的速度常数和变性反应的活化能中，一般将其转化成一个线性问题，用最小二乘法来解决。

Numerical Modeling of Protein Thermostability

The thermal denaturation of proteins is usually recognized as a two-state process which follows a nonlinear equation. The equation can be conventionally transformed into a linear model, and the velocity constant and activation energy of thermal denaturation were estimated using the principle of the least square method. However, it will bring some extra error on the parameter estimation. In this paper, the extreme value of the multivariate nonlinear function was computed by the pattern search method, and the best-fitted parameters were obtained directly. Experimental designs for an efficient and accurate measure of protein thermostability were optimized based on computer simulation studies.