タンパク質の立体構造の計算機による解析法の開発とそれを用いた立体構造の解析

1.蛋白质构象分析程序FEDER/2的开发(1)改进了FEDER的算法和数据结构，使之能处理树状结构中的任意分子;（2）增加了水化壳模型计算水化能的功能，使之能模拟溶液中的蛋白质分子，并能模拟真空中的蛋白质分子;例如，在一个实施例中，变目标函数法、模拟退火法、蒙特卡罗法和线性化嵌入法;（4）改进程序，模拟多链系统.蛋白质构象分析。(1)通过简正模分析研究动态结构域结构，（2）真空模拟和溶液模拟的比较研究，（3）利用NMR数据研究催产素在溶液中的多重构象，（4）通过经验确定的氨基酸残基之间的距离预测蛋白质的高级结构的研究，（5）最小化方法的研究，在合理的初始构象和构象能计算效率方面。

1. Development of FEDER/2, a program for conformational analysis of proteins.(1) Improvement of algorithm and data structures of FEDER to treat any molecules in a tree structure,(2) addition of the function to calculate hydration energy with hydration-shell model to simulate a protein molecule in solution, besides in vacuo,(3) improvement of the methods to escape from local minimam with larger values ; e. g., variable objective function method, simulated annealing method, Monte Carlo method and linearized embedding method, and(4) improvement of the program to simulate a multi-chain system.2. Analysis of protein conformation.(1) Study on dynamical domain structures by the normal mode analysis,(2) comparative study on the simulations in vacuo and in solution,(3) study on multi-conformation by using NMR data for oxytocin in solution,(4) study on higher-order structures of proteins predicted by the empirically determined distances between amino acid residues, and(5) study on minimizing method, with respect to reasonable initial conformation and efficiency of conformational energy calculation.