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Related Experiment Video

Updated: May 9, 2025

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

Conformational Self-Poisoning in Crystal Growth.

Yumin Liu^1,2, Veselina Marinova³, Roger J Davey¹

¹Department of Chemical Engineering, University of Manchester, Manchester M13 9PL, United Kingdom.

|May 2, 2025

Summary

This summary is machine-generated.

Molecular flexibility significantly impacts drug crystallization. Longer chain diacids show slower crystal growth due to "conformational self-poisoning," where minor molecular shapes inhibit crystallization, but specific solvents can mitigate this effect.

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Last Updated: May 9, 2025

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Area of Science:

Materials Science
Chemical Engineering
Crystallography

Background:

Drug crystallization is increasingly complex due to novel compound structures.
Understanding molecular flexibility's role in crystallization is crucial for controlling crystal nucleation and growth.
Diacids offer a model system due to consistent crystal structures and increasing flexibility with chain length.

Purpose of the Study:

To investigate the effect of molecular flexibility on crystal growth kinetics in a series of diacids.
To elucidate the molecular-level mechanisms behind observed changes in crystal growth rates.
To identify strategies for overcoming crystallization challenges posed by molecular flexibility.

Main Methods:

Experimental measurement of crystal growth kinetics for diacids (C4-C10).
Computational well-tempered metadynamics simulations to explore conformational landscapes in solution.
Analysis of structure-property relationships between molecular flexibility and crystal growth.

Main Results:

Crystal growth rates increased linearly with chain length up to seven carbons, then decreased dramatically.
Increased molecular flexibility and complexity of conformational landscapes were observed with longer chains.
Minor conformers in solution were identified as potent crystal growth inhibitors (conformational self-poisoning).

Conclusions:

The study demonstrates "conformational self-poisoning" as a novel mechanism inhibiting crystal growth.
Molecular flexibility, not just crystal structure, dictates growth inhibition in flexible molecules.
Solvent selection can mitigate conformational self-poisoning, offering a strategy for controlling crystallization of flexible compounds.