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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.


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