Discrete Nonlinear Schrodinger Equation, Solitons and Organizing Principles for Protein Folding

TL;DR

This paper introduces a generalized discrete nonlinear Schrödinger equation supporting solitons that model protein folding, demonstrated on the villin headpiece HP35 with high accuracy in backbone reconstruction.

Contribution

It presents a new mathematical framework for modeling protein folding using solitons derived from a generalized nonlinear Schrödinger equation.

Findings

Successful modeling of villin HP35 backbone with high precision

Soliton solutions effectively describe protein folding pathways

New generalization extends the applicability of nonlinear Schrödinger equations

Abstract

We introduce a novel generalization of the discrete nonlinear Schr\"odinger equation. It supports solitons that describe how proteins fold. As an example we scrutinize the villin headpiece HP35, an archetypal protein for testing both experimental and theoretical approaches to protein folding. Using explicit soliton profiles we construct its carbon backbone with an unprecedented accuracy.