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Molecular modeling for nanobiology: Multiscale modeling of cyclic peptide nanotubes

C.M. Venkatachalam, S. Wilke and D. Singh
Accelrys, Inc, US

Keywords:
nanobiology, multiscale modeling, molecular mechanics, coarse graining, self-assemby

Abstract:
Computational methods have the potential to have a significant impact on the design of nanoscale materials and devices with biological applications. Computational methods can be applied to understanding the concept of self-assembly for the successful design of nanoscale architectures. We use model peptides to understand the characteristics of self-assembly of biological systems. We also examine coarse-graining schemes that allow us to extend our potentials to larger nanosystems and their potential appications in membrane transport

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