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Bionanotechnology — de novo Simulations and design

William A. Goddard, III*, Nagarajan Vaidehi, Wely Floriano, Brain Palmer, Changmoon Park, Deepshika Datta

Materials and Process Simulation Center (MSC) California Institute of Technology,
Pasadena, CA 91125 USA

This is an abstract for a presentation given at the
Eighth Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is available on the web.


In vivo and in vitro biological techniques offer the possibility of designing nanoscale devices with very interesting structures and functions and synthesizing them today. We have been collaborating with several experimental groups trying to build such nanoscale devices and have already made some significant progress.

With the David Tirrell group in Chemical Engineering at Caltech, we have been using large-scale molecular dynamics techniques to develop bioengineering strategies for making novel polymers. Projects here include

  • Examining the use of modified leucine zipper motifs as a critical element in artificial gels that can be switched on by changing pH or temperature.
  • Developing which nonnatural amino acids can be recognized by tRNA synthetases of in vivo systems and then determining which mutations in the tRNA synthetases would enable other specific amino acids to be incorporated in the polymers.

With the Steve Wilson Group in chemistry at NYU, we are modifying antibodies that selectively recognize particular fullerenes to instead recognize nanotubes with specific size and chirality

With the Ned Seeman group in chemistry at NYU, we are examining which DNA sequences are optimum for various structural elements (e.g. double crossovers) and are constructing and optimizing on the computer structures that Prof. Seeman is constructing in solution.

With the Linda Buck and Gordon Shepherd groups in the medical schools of Harvard and Yale, we are determining which molecules are recognized by specific olfactory receptors and how to mutate these to recognize new odorants. We believe that this technology can be used to develop arrays of chemical sensors for specific molecules.

These examples have been chosen to illustrate where we currently are in bionanotechnology. We will also discuss some of the near term future projects.

*Corresponding Address:
William A. Goddard, III
Materials and Process Simulation Center (MSC)
California Institute of Technology
Mail Code 139-74, 1200 E. California Blvd.
Pasadena, CA 91125 USA


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