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，以处理树状结构中的任何分子；(2)增加了水化壳模型计算水合能的功能，以模拟真空中的蛋白质分子；(3)改进了摆脱局部极小值较大的方法，如可变目标函数法、模拟退火法、蒙特卡洛法和线性化嵌入法；(4)改进了程序，模拟了多链体系。蛋白质构象分析：(1)用简正波分析研究蛋白质的动态结构域结构，(2)真空模拟和溶液模拟的对比研究，(3)利用溶液中催产素的核磁共振数据研究多构象，(4)用经验确定的氨基酸残基间距离预测蛋白质的高阶结构，(5)从合理的初始构象和构象能计算的效率出发，研究最小化方法。

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.