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齐聚一堂，新的关键词是“生物分子元素”。他们在四次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。SCF程序：AMOS，MCSCF程序：JASON，分子图形学程序：Korin等，这些都是大约十万步的大型程序。为了阐明光合作用蛋白质中电荷分离的机理，我们首次用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-氧络合物的电子结构，并首次用CL方法精确计算了卟啉环的激发能。提出了用均匀定域轨道和具有状态描述的多体理论计算聚合物波函数的方法--质量相互作用结构之间的共振。制作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。提出了离子通道中离子选择的模型来阐明离子传输的控制，建立了静电场和感生电的数值模拟方法和二面角分子力场的数值模拟方法，并编制了相应的程序来理解蛋白质的电学特性和机械运动。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。为了评估水分对蛋白质的影响，采用分子动力学方法对水分波动的时间尺度和空间尺度进行了考察，并对其影响因素进行了探讨。

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.