Generalized-Ensemble Algorithms for the Isobaric-Isothermal Ensemble

TL;DR

This paper introduces new generalized-ensemble algorithms, including a simulated tempering method, for efficient conformational sampling in isobaric-isothermal molecular simulations of biomolecules.

Contribution

The paper proposes a novel simulated tempering algorithm for the isobaric-isothermal ensemble, expanding the toolkit for molecular simulation methods.

Findings

Algorithms effectively sample biomolecular conformations

Enhanced sampling efficiency demonstrated in alanine dipeptide simulations

All proposed methods are useful for conformational exploration

Abstract

We present generalized-ensemble algorithms for isobaric-isothermal molecular simulations. In addition to the multibaric-multithermal algorithm and replica-exchange method for the isobaric-isothermal ensemble, which have already been proposed, we propose a simulated tempering method for this ensemble. We performed molecular dynamics simulations with these algorithms for an alanine dipeptide system in explicit water molecules to test the effectiveness of the algorithms. We found that these generalized-ensemble algorithms are all useful for conformational sampling of biomolecular systems in the isobaric-isothermal ensemble.