Data for: "CHQuant: A Protocol For Quantifying Conformational Sampling with Convex Hulls"

Published: 4 July 2025| Version 1 | DOI: 10.17632/88g67jdsss.1
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Description

This repository contains data and additional figures to accompany the currently unpublished paper: "CHQuant: A Protocol For Quantifying Conformational Sampling with Convex Hulls" J. J. K. Chung, B. K. Isamura, P. L. A. Popelier. The paper proposes a method for quantifying conformational space coverage of molecular dynamics trajectories using convex hull volumes. This repository contains the associated data, including: • Convex hull volumes • Molecular dynamics trajectories • Input geometries for molecular dynamics simulations • High-resolution figures The code used to generate these results can be found on https://github.com/popelier-group/CHQuant.

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Institutions

  • The University of Manchester

Categories

Molecular Conformation, Convex Hull, Molecular Dynamics, Sampling, Conformational Isomerism

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