Videos

Coarse-grained and multiscale models of bulk liquids and macromolecules

Presenter
November 4, 2008
Keywords:
  • Multiple scale methods
MSC:
  • 34E13
Abstract
I will describe two coarse-grained models and a multiscale model relevant in the context of molecular or langevin dynamics of bulk liquids and macromolecules. We have recently achieved a fundamental result in deriving an analytical solution for computing the screened electrostatic interaction between arbitrary numbers of proteins of arbitrarily complex charge distributions, assuming they are well described by spherical low dielectric cavities in a higher dielectric salty medium [1]. Ultimately, smooth and systematic increase or decrease in spatial resolution back and forth between simple dielectric cavities and atomic level descriptions will be the centerpiece of a multiscale scheme [2]. I will also describe a coarse-grained model of water to investigate thermodynamic-dynamic relationships [3] as well as a coarse-grained protein model relevant for lengthscales and timescales relevant for disease aggregation [4, 5]. [1] I. Lotan & T. Head-Gordon (2006). An analytical electrostatic model for salt screened interactions between multiple proteins J. Comp. Theo. Chem. 2, 541-555. [2] E.-H. Yap & T.Head-Gordon (2008). In progress [3] M.E. Johnson and T. Head-Gordon (2008). Thermodynamic theories of liquid dynamics. submitted. [4] E.-H. Yap, N. Lux Fawzi & T. Head-Gordon (2008). A coarse-grained a-carbon protein model with anisotropic hydrogen-bonding. Proteins, Struct. Func.. Bioinf. 70, 626-638. [5] N. Lux Fawzi, E.-H. Yap, Y. Okabe, K. Kohlstedt, S. P. Brown & T. Head-Gordon (2008). Contrasting disease and non-disease protein aggregation. Acc. Chem. Research 41, 1037-1047.