A generalized-Yvon-Born-Green method for coarse-grained modeling: Advances, Challenges, and Insight

J. F. Rudzinski, W. G. Noid

Research output: Contribution to journalReview articlepeer-review

28 Scopus citations

Abstract

The Yvon-Born-Green (YBG) integral equation is a basic result of liquid state theory that relates the pair potential of a simple fluid to the resulting equilibrium two- and three-body correlation functions. Quite recently, we derived a more general form that can be applied to complex molecular systems. This generalized-YBG (g-YBG) theory provides not only an exact relation between a given potential and the resulting equilibrium correlation functions, but also a remarkably powerful framework for directly solving the statistical mechanics inverse problem of determining potentials from equilibrium structure ensembles. In the context of coarse-grained (CG) modeling, the g-YBG theory determines a variationally optimal approximation to the many-body potential of mean force directly (i.e., noniteratively) from structural correlation functions and, in particular, allows “force-matching” without forces. While our initial efforts numerically validated the g-YBG theory with relatively simple systems, our more recent efforts have considered increasingly complex systems, such as peptides and polymers. This minireview summarizes this progress and the resulting insight, as well as discusses the outstanding challenges and future directions for the g-YBG theory.

Original languageEnglish (US)
Pages (from-to)2193-2216
Number of pages24
JournalEuropean Physical Journal: Special Topics
Volume224
Issue number12
DOIs
StatePublished - Sep 26 2015

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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