A novel automated
computational method for calculating atomic mappings for chemical
Princeton Docket # 13-2860-1
Researchers at Chemical
and Biological Engineering in Princeton University have developed a novel
method for computing atomic mappings for chemical
Reaction mapping can be used to infer which bonds break and form
and thus implies a possible chemical reaction mechanism. It is also important
for the calculation of chemical kinetics and the generation of transition state
structures. Reaction mapping methods have great importance for scientists
interested in studying the kinetics of chemical reactions. To address this need,
Princeton researchers have for the first time developed an automated
computational method to generate stereochemically consistent reaction mappings.
This novel method is capable of identifying all distinct and
chemically relevant reaction mechanisms for a chemical reaction, enabling
researchers to consider multiple pathways. In addition to being applied to
single reactions, this method can be used to process chemical reaction databases
in an automated fashion. It is anticipated that this functionality is
particularly important for biochemical pathways, which can involve networks of
complex reactions. The resulting mappings can be used to cluster reactions,
classify reactions, or to enhance the dissemination of data through the
generation of atom rearrangement diagrams. Furthermore, this method enables the
filtering of multiple reaction mappings to remove equivalent ones, and more
generally to compare whether two reaction mappings correspond to the same
reaction mechanism. The identification of molecular symmetries also has
applications outside of reaction mapping, as it can be used to determine
chirality and polarity and predict the results of diffraction patterns and
various spectroscopic techniques. This method is completely novel and is
invaluable to researchers investigating possible chemical
can be used:
identify distinct chemical reaction mechanisms;
networks of complex reactions such as biochemical
multiple reaction mappings;
Determine chirality and polarity;
results of diffraction patterns and other spectroscopic
automatic computational method.
solve multiple problems in one software package.
The Faculty Inventor
C. Macaleer '63 Professor in Engineering and Applied Science and Professor of
Chemical and Biological Engineering at Princeton University. Professor Floudas is a world-renowned authority in mathematical
modeling and optimization of complex systems at the macroscopic and microscopic
level. His research interests lie
at the interface of chemical engineering, applied mathematics, and operations
research, with principal areas of focus including chemical process synthesis and
design, process control and operations, discrete-continuous nonlinear
optimization, local and global optimization, and computational chemistry and
molecular biology. Among Prof.
Floudas¿ numerous honors and awards are Member of National Academy of
Engineering (2011), Princeton University Graduate Mentoring Award (2007), AIChE
Computing in Chemical Engineering Award (2006) and AIChE Professional Progress
Award for Outstanding Progress in Chemical Engineering (2001), to name a few.
First, E. L., Gounaris, C. E., and Floudas, C. A. Stereochemically
Consistent Reaction Mapping and Identification of Multiple Reaction Mechanisms
through Integer Linear Optimization. Journal of Chemical Information and
Modeling, 52(1):84¿92, 2012.
Intellectual Property & Development
Patent protection is pending.
is currently seeking commercial partners for the further development and
commercialization of this opportunity.
TzodikovPrinceton University Office of Technology Licensing
University Office of Technology Licensing