BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Modeling Molecular Solvation using Multiscale Continuum Theory and
  Fast Computational Algorithms  - Jaydeep Barchan\, Northeastern Universit
 y
DTSTART:20150518T131500Z
DTEND:20150518T141500Z
UID:TALK58744@talks.cam.ac.uk
CONTACT:Lucy Colwell
DESCRIPTION:Continuum models for molecular solvation\, such as the venerab
 le\nPoisson-Boltzmann equation\, provide valuable capabilities for studies
 \nin which explicit solvent simulations are intractable or impractical.\nU
 nfortunately\, the fidelity of existing continuum models is limited\ndue t
 o the substantial physical approximations inherent to modeling\nsolvent im
 plicitly.  In this talk\, I will describe our development of\nadvanced imp
 licit-solvent models that leverage important methods in\ncomputational eng
 ineering and materials modeling.  First\, we are using\nmultiscale continu
 um theory to incorporate length-scale dependent\nphenomena--in contrast to
  standard Poisson-based models\, which are\nscale invariant.  Second\, we 
 have shown that nonlinear boundary\nconditions at the molecule-solvent int
 erface enable the first accurate\ncontinuum calculations of charge-sign de
 pendent asymmetric solvation.\nThird\, we use fast simulation software bas
 ed on boundary-integral\nequation (BIE) formulations of the more widely us
 ed\npartial-differential equation (PDE) approach--for example\, the\nsoftw
 are applications DelPhi and APBS.  Our BIE approach provides not\nonly str
 aightforward parallel scaling for large-scale simulations with\nmillions o
 f solute atoms\, but also favorable mathematical properties\nenabling an i
 mproved\, more mathematically rigorous version of\nGeneralized-Born (GB) t
 heory that offers tunable accuracy.\n
LOCATION:Todd Hamied Room\, Dept. of Chemistry
END:VEVENT
END:VCALENDAR