Investigations on electronic processes of biomolecular elements by Computational Chemistry

在这次合作研究中，不同方法的前沿研究人员聚集在新的关键词“生物分子元素”下。他们在四个座谈会上进行了不限时间的认真讨论。取得了辉煌的研究成果。我们将在一个简短的页面中介绍一些典型的产品。SCF程序：AMOS，MCSCF程序：JASON，分子图形程序：KORIN等，这些都是大约十万步的大规模程序。为了阐明光合作用蛋白质中电荷分离的机理，我们在国际上首次利用AMOS程序对叶绿素二聚体进行了从头算分子轨道计算。JASON揭示了血红素氧配合物的电子结构，并在国际上首次用Cl方法精确计算了卟啉环的激发能，提出了一种利用均匀定域轨道和质量相互作用结构间的态间共振的多体理论计算高分子波函数的方法。制备了人工神经元模型磷脂LB膜，并对其节律现象进行了数值模拟分析。提出了离子通道中的离子选择模型，阐述了离子传输的控制机制;提出了静电场和诱导电场的数值模拟方法，以及二面角分子力场的数值模拟方法，分别用于理解蛋白质的电学特性和力学运动.通过蒙特-卡罗模拟揭示了溶剂中颜料间电子转移速度的控制因素。为了估计水分对蛋白质的影响，通过分子动力学计算考察了水分波动的时间尺度和空间尺度，并考察了其影响因素。

In this Co-operative Research,frontier researchers with different methods have gathered under the new keyword "biomolecular element". They made earnest discussions with no limitation of time in four symposia. Brilliant research products have been obtained. Some typical products will be presented within a short page.SCF program: AMOS,MCSCF program: JASON,molecular graphics program: KORIN,etc.which are large-scale programs with about a hundred thousands steps have been completed. In order to elucidate the mechanism of the charge separation in photosynthetic proteins,for the first time in the world, we performed an ab initio MO calculation on chlorophyll dimer by the AMOS program. The electronic structure of heme-oxygen complexes was revealed by JASON and excitation energies of porphyrin ring was exactly calculated by the Cl method for the first time in the world.We proposed a calculation method for polymer's wavefunctions by using uniform localized orbitals and a many-body theory with a state description-by resonance among mass interaction structures. Phospholipid LB films which are models of artificial neurons were made and their rhythmic phenomena were analyzed by numerical simulations. A model for ion selection in ion channels was proposed to elucidate the control of ion transmission.A method of numerical simulation for electrostatic field and induced electricity and a method of molecular force field with dihedral angles were developed and coded to understand the electric characteristic and mechanical movement of proteins,respectively. Control factors for electron transfer speed between pigments in solvent were revealed by the Monte-Carlo simulation. In order to estimate water effects to proteinti the time scale and space scale of water fluctuation were examined by molecular dynamics calculations and its factors were investigated.