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Identifying the Reaction Mechanisms of Inteins with QM/MM Multiscale Methods

  • Philip T. Shemella
  • Saroj K. NayakEmail author
Chapter

Abstract

With a series of quantum mechanical calculations ranging from gas phase, to an implicit solvent scheme, to combined quantum/classical simulations, we have provided insight into some of the key steps of intein reactions. These studies may be exploited for many applications involving inteins including molecular switches and sensors as well as controlled drug delivery.

Multiscale Molecular modeling Quantum mechanics Density functional theory Biochemistry Enzyme Protein 

Notes

Acknowledgements

We gratefully acknowledge Drs. Georges Belfort, Marlene Belfort and Brian Pereira for helpful scientific discussions. Funding was provided by the New York State Office of Science, Technology, and Academic Research (NYSTAR) and National Science Foundation grant CTS03-04055-NIRT. Computational resources provided by the Computational Center for Nanotechnology Innovations (CCNI).

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Copyright information

© Springer Science+Business Media B.V. 2010

Authors and Affiliations

  1. 1.Rensselaer Polytechnic InstituteTroyUSA

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