蛋白质分子电子结构的第一性原理从头计算

蛋白质分子电子结构的计算对生命科学和计算机药物设计有重要的科学意义和应用价值，但对计算方法和计算机也是巨大的挑战。团簇埋入自治计算法是近年来发展起来的“第一性原理”、从头计算法。它采用局域化无相互作用单电子模型，结合“分块－合拢”技术，使计算量大大减少。最近，应用该方法，对一个真实蛋白质分子（南瓜种子中的胰蛋白酶抑止因子ＣＭＴＩ－Ｉ）电子结构的首次“第一性原理”、全电子、全势场、从头计算获得成功。表明生物大分子电子结构的计算在现有计算机条件下已成为现实，使从本质上揭开生命奥秘成为可能。本介绍了上述计算的基本理论、方法和结果。

First Principle ab initio Calculation of the electronic Structure of Protein molecule

The calculations of electronic structures of protein molecules are of considerable importance and great worth to life science and drug design. It is also a good challenge. The self?consistent cluster?embedding (SCCE) calculation method, developed recently, is a first principle ab initio calculation method. It reduces greatly computational effort by using localized non?interacting electron model and divide?and?conquer scheme. For the first time, the first principle, ab initio , all?electron, full?potential calculation of the electronic structure of a real protein molecule (the trypsin inhibitor CMTI?I from the seeds of squash) is performed successfully. Thus the calculations of electronic structures of biological macromolecules have become reality even on current computers, which enables us to dive into life mystery. The theoretical model, computational procedure, results and discussions of the calculation above are presented.