Computational Expertise

CULGI is focused on improving and accelerating industrial Research and Development in the chemical industries. Our computational chemistry know-how combined with the utilization of the CULGI software platform leads to faster, safer and more efficient solutions in areas such polymer chemistry, pharmacy or materials science.

CULGI is at the cutting edge of computational chemistry. In direct partnership with our clients, we break new ground in various domains by transferring knowledge between computational chemistry, physics and engineering. 

Enhanced Oil Recovery

Currently, for a given oil field, less than half of the oil is extracted by traditional means. Another part, up to maximum 70%, is collected by means of enhanced oil recovery (EOR) processes assisted by reservoir simulations and seismic survey. But a significant quantity of oil still remains trapped in volumes that cannot be accessed. New and improved EOR processes are highly needed to access this oil, in order to face the economical demand. CULGI believes that, for this, chemical detailed simulations are beneficial in order to select the optimum fluid for injection (various chemicals added in water) or to model more exactly the reservoir conditions.

Drug Delivery

More than one-third of modern drugs are badly soluble in water: this can be no surprise, since those new drugs are thought to be active, or designed to be active in some apolar bio-interface (from protein or bilayer). Hence, traditional formulations that are almost always optimized for water-soluble compounds may not work as well, or not at all. In this case, our technology is used for finding and screening alternatives, such as delivery through injectables such as liposomes, or emulsions, or other self-assembly structures, or even through properly designed new oral agents, such as modified tablets. For example, the encapsulation of drugs in polymeric nanospheres offers already significant advantages over conventional therapies and strongly benefit from the use of computational techniques. The synthetic polymers are designed to self-aggregate after drug injection, in order to protect the drug form the biological environment; to release the drug at preferred locations, at a controlled rate, during a specific period of time; and finally to disintegrate themselves in an unharmful / non-toxic manner.

Drug Discovery

Structure based drug discovery has been a dream of pharmaceutical sciences for a long time. With the advent of cheap computer power, the availability of massive amounts of structural data, and ultra fast algorithms the dream has now finally come true. CULGI is  very active in developing new methods for (a) molecular library design, (b) chemical affinity calculations, and (c) bioavailability screening. In particular we are building a portfolio in kinase screening, based on our proprietary algorithms. The slider image is taken from CULGI coarse-grained modeling of MAP Kinases, taken from the ChemBl Database. It is very stimulating to translate methods from soft materials research and engineering into drug discovery.

Materials

Industrial materials such metallic alloys and polymer-based products are ubiquitous in our life. Now we are living the next technological revolution: inspired by nature and combining extraordinary knowledge of molecular structure with sharp experimental techniques, intelligent man-made materials are created. New materials possess exceptional physical and chemical properties, dictated by their internal molecular structure, and even react to environmental and functional conditions. In their design and fabrication, economical and societal factors are simultaneously considered: lower costs, sustainability, consumer safety and ecological issues. Such innovative materials are the result of concentrated hierarchical design involving computational modeling, geometry and property optimization, structural microscopy characterization and bottom-up manufacturing and properties testing. CULGI software is the first choice in performing computer simulations for various classes of materials: polymers, colloids, adhesives, porous materials, synthetic membranes.