What if all the king's men could put Humpty Dumpty back together again?

PHYS 365

Jonathan M. Mullin, jonathan@si.fi.ameslab.gov, Department of Chemistry, Iowa State University, 201 Spedding Hall, Ames, IA 50011, Michael A. Collins, collins@rsc.anu.edu.au, Research School of Chemistry, Australian National University, Canberra, 0200, Australia, and Mark S. Gordon, mark@si.msg.chem.iastate.edu, Ames Lab/Iowa State University, 201 Spedding Hall, Ames, IA 50011.
The Fragmentation Method allows one to breakup a molecule into chemically relevant fragments and intelligently add them back together. It allows for a systematic improvement within the formalism. Simple fragmentation into monomers does not however account for non-bonded interaction of the molecule. Modeling the non-bonded interactions via simple electrostatics fails for systems such as an alpha helix. Use of ab initio methods would negate the time savings. The Effective Fragment Potential can capture the interactions while providing a large savings in time.
 

PHYS Poster Session - Multiscale Modeling in Biophysics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008