High quality computational quantum chemistry modelling and design of the shape and properties of macromolecules

在生物化学、生物技术、药物化学、药物设计、聚合物研究和纳米技术中，高分子计算机建模和设计正在成为主要工具。然而，大多数早期的大分子建模技术都相当粗糙，例如最流行的熔融球体模型忽略了pi键和更精细的细节。通过从头算质量ADMA(可调密度矩阵组装器)和大分子量子化学方法的开发和广泛测试，详细的大分子、蛋白质和纳米材料建模的精度已经达到了新的水平。这种线性标度方法很可能为球状大分子(如蛋白质)中非常广泛的低电子密度相互作用提供丰富的新知识，影响甚至决定在蛋白质结构和反应中如此重要的折叠模式。ADMA大分子量子化学方法和形状分析技术将被应用于(I)研究和理解低密度对大分子电子云的稳定作用，例如在蛋白质折叠和超分子化学中；(Ii)通过将环境调节的官能团组装成期望的结构来设计新型大分子，这是一项特别适合基于组装的ADMA方法的任务。(Iii)分子信息学的基础研究，(Iii)分子信息学的基础研究全息密度定理将继续。在理解和设计生物分子和纳米结构，以及解决加拿大生物技术和毒理学的实际问题方面，无论是学术界还是工业界，都有望取得重大进展。

In biochemistry, biotechnology, medicinal chemistry, drug-design, polymer research, and nanotechnology, macromolecular computer modeling and design are becoming major tools. Most earlier macromolecular modeling techniques, however, are rather crude, such as the most popular fused-sphere models ignoring pi-bonding and finer details.New level of accuracy has become possible for detailed macromolecular, protein and nanomaterial modeling, by the development and extensive tests of the  ab initio quality ADMA  (Adjustable Density Matrix Assembler)  macromolecular quantum chemistry method. This linear-scaling method is likely to provide a wealth of new knowledge about the very extensive low electron density interactions within globular macromolecules, e,g. proteins, influencing, even determining the folding pattern, so important in protein structure and reactions. Up till now, these extensive low density ranges have been ignored by conventional fused sphere models, and have been inaccessible for study by conventional quantum chemistry methods, prohibitively expensive and unsuitable for macromolecules.The ADMA macromolecular quantum chemistry method, and shape analysis techniques will be applied to(i)  the study and understanding of the stabilizing role of low density contributions to the electronic cloud of macromolecules, e.g. in protein folding and supramolecular chemistry,(ii)  designing novel macromolecules by assembling surroundings-adjusted functional groups into a desired structure, a task especially suited for the assembly-based ADMA method.(iii) Basic research on molecular informatics, holographic density theorem will continue.Significant advances are expected in understanding and designing biomolecules and nanostructures, and solving actual problems of Canadian biotechnology and toxicology, both in academia and industry.