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SUMMARY:Unlocking new potentials: Incorporating atomic-level anisotropy an
 d improved radial dependencies into simple intermolecular force fields - M
 ary Van Vleet\, University of Wisconsin-Madison
DTSTART:20170623T110000Z
DTEND:20170623T114000Z
UID:TALK73095@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Classical molecular simulation is a fundamental tool for inter
 preting\nand predicting the chemistry of an incredible host of systems\, r
 anging\nfrom simple liquids to complex materials and biomolecules. In orde
 r to\nsimulate chemically-relevant timescales and system sizes\, most\nsim
 ulations are currently performed with the aid of force fields:\ncomputatio
 nally-inexpensive\, parameterized mathematical expressions that\napproxima
 te the exact potential energy surface of a system.\nConsequently\, the acc
 uracy and predictive capabilities of molecular\nsimulation are directly ti
 ed to the accuracy of the underlying force\nfield\, thus making accurate f
 orce field development a central challenge\nin theoretical chemistry.\n\nT
 he results presented in this talk will focus on two important advances\nwe
  have made in developing inter-molecular atom-atom force fields. In\nthe f
 irst part of the talk\, I will focus on how iterated stockholder\natoms (I
 SA)\, an atom-in-molecule electron density partitioning scheme\,\ncan resu
 lt in an improved\, inexpensive model for the short-range effects\nthat ar
 ise as a function of overlapping atom-in-molecule densities. This\nnew met
 hodology offers substantial improvements over previous\nLennard-Jones or B
 orn--Mayer approaches\, yielding optimal isotropic\natom-atom force fields
 . In the latter half of the talk\, I will discuss\nhow\, with minimal addi
 tional parameterization\, we can also selectively\nincorporate the effects
  of anisotropic atom-in-molecule density overlaps\ninto all components of 
 the model. These cost-effective\,\n'atomically-anisotropic' force fields d
 emonstrate sub kJ/mol errors over\na wide variety of systems\, and I will 
 conclude with several examples of\nhow our newly-derived methodology can s
 erve as a basis for increasingly\naccurate and predictive molecular simula
 tion.
LOCATION:Unilever Lecture Theatre\,  Department of Chemistry
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