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RECENT PUBLICATIONS
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Okogbaa, G, Otieno, W., IIE Trans, Vol-ume 40(10) October 2008, 971 – 983
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Savachkin, A., and Das, T.” IIE Tran, 40(9),2008, 893-905
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Brintaki, A., and Lai-Yuen,
SME Journal, NAMRC 36
(36), 153-160, 2008.Bionanotechnology (BNT) is the new frontier in research and technology and is vital for therealization of biomedical and nanoscale prod-ucts. Biologically-inspired design and nano-scale engineering are the means to achieveBNT and consists of manipulating biologicalmolecules to create complex structures or devices with new mo-lecular arrangements. By controlling, manipulating and assem- bling molecules we will be able to create lighter and stronger manufacturing materials, enhanced textiles and precise nano-scale devices with new capabilities for diagnosis and treatmentof diseases. It is estimated that within the next 10 years, “atleast half of the newly designed advanced materials and manu-facturing processes will be build at the nanoscale” [NIH].For the realization of BNT, it is crucial for researchers to beable to visualize the interactions between the various nanocom- ponents in real-time during the design stage, so that fully func-tional nanoscale products can be designed and evaluated prior to actual fabrication. A main key for enabling the visualizationof the nanocomponents is the understanding, the effective mod-eling and the design of the behavior of biological molecules. Toachieve a realistic molecular representation in real-time entailsusing rapid molecular tools that comprise molecules flexibilityor, in other words, their ability to attain different shapes. A mo-lecular conformation is a potential shape that a flexible mole-cule can adopt while searching for a stable molecular state.Molecules achieve stability by reaching a feasible (with nooverlapping atoms) molecular conformation that contains theminimum possible internal energy value. The major challengehowever, of modeling flexible molecules (or molecular confor-mations) lies on the exponential explosion in computationalcomplexity as the molecular size increases and a large number of degrees of freedom (DOF) are considered to represent theflexibility of the molecules. Therefore, modeling in real-timethe molecular behavior remains the main challenge in molecular design, making the modeling of molecular performance a highlyintensive computational task with unlimited room of improve-ment.In recent years, computational geometry hasa resourceful role in molecular design since important con-straints influencing molecular behavior can have geometricalinterpretation. Incorporating within the molecular design thegeometric information that lies within the inter-atomic interac-tions (intramolecular energy), allows to approximate molecules’ performance rapidly and efficiently. Speeding the modeling andreducing the time associated with molecular design is a crucialstep towards the enablement of molecules’ manipulation in avirtual environment (real-time molecular design) and for therealization of BNT. Therefore, computational geometry is thecenter of attention in this research work.From a geometric point of view, a molecule can bemodeled as a highly articulated body with hundreds or eventhousand DOF. Given that the number of possible molecular conformations grows in proportion to the power of the number of torsion bonds (DOF), identifying feasible molecular confor-mations remains the main difficulty in molecular design. Toaddress this challenge, our research work presents an enhancedBiologically-Inspired Geometric Filter called
eBGF genericmethodology
, which incorporates certain chemical-motivatedassumptions regarding atoms’ connectivity and molecules’flexibility for study chemical-feasible molecular conformations.The proposed work geometrically interprets the chemical infor-mation that lies within the intramolecular energy to force thegeometric constraints under which a molecular conformation isconsidered feasible and is accepted as a candidate molecular state. Our proposed molecular modeling tool aims to analyzechemically-feasible behaviors efficiently for molecular struc-tures with any size, shape and topology. The
eBGF genericmethodology
, targets to realistically represent the intramolecular interactions, to minimize molecular conformational search andto speed collision detection queries. Finally, the proposedmodel can also be functional in areas such as molecular dockingor assembly and protein folding where a rapid collision detec-tion scheme for highly deformable objects is essential.
By Athina BrintakiPhD. Candidate Industrial Engineering
Research corner
Enabling Biologically-Inspired Design and NanoscaleEngineering Through Computational Geometry
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