TY - GEN
T1 - Atomistic simulations of biomolecules at the water-amorphous silica interface
T2 - Nanotechnology 2012: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational - 2012 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2012
AU - Shi, Bobo
AU - Shin, Yun Kyung
AU - Hassanali, Ali
AU - Singer, Sherwin J.
PY - 2012
Y1 - 2012
N2 - Realistic modeling of the behavior of biomolecules near the materials commonly used for biomedical device fabrication is required for their design and evaluation. Here we report the development of a practical scheme to integrate our previously developed model for the water-amorphous silica interface [Hassanali, Singer, J.Phys.Chem.B, 2007, 111, 11181; Hassanali et al., J. Comput. Theoretical. Chem., 2010, 11, 3456] with common biological force fields to treat biomolecules at this important interface. We then apply the methodology to study binding of the lys-trp-lys and glu-trp-glu tripeptides, and a DNA oligomer, at the water-silica surface. Mechanisms for binding of biomolecules at the water-amorphous silica interface are identified.
AB - Realistic modeling of the behavior of biomolecules near the materials commonly used for biomedical device fabrication is required for their design and evaluation. Here we report the development of a practical scheme to integrate our previously developed model for the water-amorphous silica interface [Hassanali, Singer, J.Phys.Chem.B, 2007, 111, 11181; Hassanali et al., J. Comput. Theoretical. Chem., 2010, 11, 3456] with common biological force fields to treat biomolecules at this important interface. We then apply the methodology to study binding of the lys-trp-lys and glu-trp-glu tripeptides, and a DNA oligomer, at the water-silica surface. Mechanisms for binding of biomolecules at the water-amorphous silica interface are identified.
UR - http://www.scopus.com/inward/record.url?scp=84864942160&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84864942160&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:84864942160
SN - 9781466562752
T3 - Technical Proceedings of the 2012 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2012
SP - 341
EP - 344
BT - Nanotechnology 2012
Y2 - 18 June 2012 through 21 June 2012
ER -