Generalized Yvon-Born-Green Theory for Molecular Systems

We employ a basis set representation for classical force fields to derive an original system of exact integral equations relating each mode in the force field to an associated set of structural correlation functions. This generalized Yvon-Born-Green theory provides a framework for interpreting complex many-body correlations and also for variationally determining optimal interaction potentials for proteins and other complex molecules directly from structural correlation functions.

Figure 1

Quantitative validation of the generalized YBG theory for the HT model peptide. (a) Comparison of $b_{\zeta }(z)$ for type 1 dihedral angles calculated using force (solid line) and structural (dashed line) correlation functions. (b) Comparison of the exact (solid line) nonbonded pair potentials with those calculated from structural correlation functions (dashed line).