Grant: Discovery Grants Program - Individual

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.