Work

Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMM

Year: 2025

Type: article

Abstract: Here we present a detailed workflow for clustering and enhanced sampling of biomolecular conformations using the ShapeGMM methodology. This approach fits a probabilistic model of biomolecular conformations rooted in the idea that the free energy can expressed in terms of local fluctuations in atomic positions around metastable states. We demonstrate using a single model system how to generate and fit equilibrium molecular dynamics simulation data. We then show how to use the resulting model to generate a reaction coordinate between two states, how to sample along that coordinate using Metadynamics using our size-and-shape PLUMED module, and how to cluster those biased conformations to give a refined equilibrium ShapeGMM model.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0305455

Authors: Subarna Sasmal, Martin McCullagh, Glen M. Hocky

Institutions: New York University, Oklahoma State University

Language: English

Topic: Protein Structure and Dynamics

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green