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等领域，大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相当粗糙，例如最流行的聚变球模型忽略了π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）大分子量子化学方法的开发和广泛测试，新的精度水平已经成为详细的大分子，蛋白质和纳米材料建模的可能。这种线性标度方法很可能为球状大分子内非常广泛的低电子密度相互作用提供丰富的新知识。蛋白质，影响，甚至决定折叠模式，在蛋白质结构和反应中非常重要。到目前为止，这些广泛的低密度范围被传统的融合球模型所忽略，传统的量子化学方法无法研究，成本过高，不适合大分子。ADMA大分子量子化学方法和形状分析技术将应用于(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所需的结构来设计新的大分子，这一任务特别适合基于组装的ADMA方法。（三）继续开展分子信息学、全息密度定理等基础研究。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在学术界和工业界的实际问题方面，预计将取得重大进展。

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.