GradNav: Accelerated Exploration of Potential Energy Surfaces with Gradient-Based Navigation

Abstract

Exploring the potential energy surface (PES) of molecular systems is important for comprehending their complex behaviors, particularly through the identification of various metastable states. However, the transition between these states is often hindered by substantial energy barriers, demanding prolonged molecular simulations that consume considerable computational resources. Our study introduces the gradient-based navigation (GradNav) algorithm, which accelerates the exploration of the energy surface and enables proper reconstruction of the PES. This algorithm employs a strategy of initiating short simulation runs from updated starting points derived from prior observations to effectively navigate across potential barriers and explore new regions. To evaluate GradNav’s performance, we introduce two metrics: the deepest well escape frame (DWEF) and the search success initialization ratio (SSIR). Through applications on Langevin dynamics within Müller-type PESs and molecular dynamics simulations of the Fs-peptide protein, these metrics demonstrate GradNav’s enhanced ability to escape deep energy wells and its reduced reliance on initial conditions, as denoted by the reduced DWEF values and increased SSIR values, respectively. Consequently, this improved exploration capability enables more precise energy estimations from simulation trajectories.