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. |
|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.|