2011 Summit
Producing Sponsor
Platinum Sponsor
Gold Sponsor
Ventures Enabling Sponsor
Press Sponsor
Partnering Sponsor
Supporting Organizations
Media Sponsors
(joint with Nanotech 2006)
First Principles Nano-mechanical Assembly Line for Rational Materials & Drug Design
| Organization: | Stockholm University, Stockholm, SE |
| I.P. Brief: | Accurate interactive modelling/simulation tool for design, assembly, manipulation and analysis of matter (inorganic, organic and biological etc) from first-principles quantum mechanics to nano-scale through a true hierarchical multiscale approach. No force fields or empirical parameters needed. A novel hardware-software-theory combination for rational materials design. Eliminates initial trial-and-error and guesswork. |
| Summary of I.P.: | This is a highly useful tool for R&D departments in almost any type of industry saving time & money by helping to find the right track from the beginning, without extensive experimenting and guesswork. It also guides in synthesis planning and helps in evaluation. It is 100% safe/clean. It is specially suitable for industries working with *Nano-structures*: nano/meso/microporous (chiral) materials for catalysis, adsorption/desorption, pharmaceuticals, foodstuffs, cosmetics, paints,.. including biomimetic materials, metallo-organic frameworks, nanotubes, quantum dots. *Biotechnology*: biocensors, diagnostics, peptides, reagents, antibodies,.. *Pharmaceutical*: Drug design, transdermal delivery, solubility and transport across barriers,.. *Medical manufacturing*: biocompatible proteases/implants, bonecement, biodegradable materials,.. *Food industry*: Functional food, packaging, antioxidants, coating, emulsifiers, sweeteners,.. *New materials*: with specified structural, electronic, mechanistic, vibrational,.. properties; ceramics, glasses, composites, alloys, polymers, surface/coating products,.. *Chemical industries*: catalysers, solvents, self-organizing materials, polymers, fabrics, design of chromatography equipment,.. *Oil industry*: Catalysers, refining processes, synthetic oils/fuels, gashydrate chemistry,.. *Electronics industry*: materials with desired electric, magnetic and optical properties. *Paper and wood industry*: Catalysers and chemicals, cellulose and alterative fibres, coatings, preservatives, etc. *Alternative energy*: Artificial photosynthesis,solar/fuel, energy storage, etc. *Environment*: Molecular processes in atmosphere and sea, analysis/cleaning, green chemistry. |
| Patent: | |
| Keywords: | Rational materials design, hierarchical multiscale modelling, first principles computer simulations, biotechnology, medical manufacturing, nanotechnology, chemical engineering, drug design & delivery, alternative energy, environment |
| Primary Industry: | Basically any other listed industry (see IP summary above) |
| Specific Market: | R&D departments in companies developing new products worldwide. |
| Market Size: | Potential market size is enormous, although depending on the R&D leaders willingness to replace traditional methods with new modelling/simulation tools developed by academic scientists. Drug companies worldwide are currently the big users of this technol |
| State of the Art: | Current methods are largely based on experiments starting from large training sets selecting the suitable components based both on trial-and-error and well-known criteria & empirical rules, experience and intuition. Discoveries sometimes happen by “accident”. Behind a new product there are years of expensive research, sometimes even hazardous. |
| Competition: | There are absolutely no threats involved. |
| Figures of Merit: | Since all materials and products are made of molecules from the very beginning it is rational to start the development work from the molecular level. This tool allows it - leading to better products with specified properties while saving a substantial amount of time and money. |
| Tech. Obstacles: | The main technical obstacle appears to be the somewhat conservative attitude among many industrial research leaders to model and simulate the initial experiments in fast computers as a complement to experiments. This depends on the fact that simulations a decade ago were not yet capable to do the work. |
| Market Obstacles: | It very easy to find examples of milestones making this technology attractive to market and industries. So far it is mainly practised by academic scientists. Five key milestones would be: - to carry out computer experiments to predict protein structures and biological processes with simulation methods based on first principles (not applying empirical force fields) - to carry out computer simulations of matter from first principles to length scales where simulations and modern experimental techniques meet by applying hierarchical multi-scale modelling. - to carry out computer experiments of docking using 3D graphics and interactive haptic arm to move to a binding pocket of a receptor while computing the forces in real-time in-flight based on first principles. - to start a fast (sub-nanosecond) spontaneous chemical reaction in a computer model and follow it to a completion. - to carry out computer experiments routinely to get insight, predict properties of new materials while replacing expensive or practically impossible experiments. This tool is designed to perform the listed computer experiments. |
| Patent Landscape: | not aware |
| Publications: | 1. Yaoquan Tu and Aatto Laaksonen, Towards first-principles simulations of macromolecules: From reliable semi-empirical schemes to ab initio TB-DFT. In ”Advances in Algorithms for Macromolecular Simulation”. (Eds. C. Chipot, R. Elber, A. Laaksonen, B. Leimkuhler, A. Mark, T. Schlick, C. Schuette, R. Skeel), Lecture Notes in Computational Science & Engineering, Springer Verlag, 2005. 2. Kai-Mikael Jää-Aro, Johan Ihren, Fredrik Zetterling and Aatto Laaksonen, Visual Interactive Molecular Simulation, In “Grand Challenges in Computer Simulations” (Ed. A. Tentner) pp. 43-46, Society of Computer Simulations 1999. 3. Alexander P. Lyubartsev and Aatto Laaksonen, Calculation of effective interaction potentials from radial distribution functions: An Inverse Monte Carlo approach. Physical Review E, 52:3730-3737, 1995. 4. Fredrik Hedman and Aatto Laaksonen, Parallel aspects of quantum molecular dynamics simulations of liquids. Computer Physics Communications}, 128(1-2), 284-294. (2000) 5. Alexander P. Lyubartsev and Aatto Laaksonen, M.DynaMix - a scalable portable parallel MD simulation package for arbitrary molecular mixtures. Computer Physics Communications, 128(3), 565-589 (2000). |
| Research Team: | Methodology is developed in my group during the last decade by me and Yaoquan Tu (first-principles modelling), Fredrik Hedman (Parallel computing), Kai-Mikael Jää-Aro (Interactive visualization), Alexander Lyubartsev (multi-scale modelling). I have 30 years experience in developing methods for electronic structure calculations and molecular simulations. |
Home | About the Summit | Program | Advisory Boards | About TechConnect
Terms of use | Privacy policy | Contact | TechConnect Home
© 2005 TechConnect. All rights reserved.