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Updated: Mar 21, 2026

Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments
Published on: February 4, 2021
Predicting the outcome of the growth of binary solids far from equilibrium
Ranjan V Mannige1, Stephen Whitelam1
1Molecular Foundry, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, USA.
Abstract:
The growth of multicomponent structures in simulations and experiments often results in kinetically trapped, nonequilibrium objects. In such cases we have no general theoretical framework for predicting the outcome of the growth process. Here we use computer simulations to study the growth of two-component structures within a simple lattice model. We show that kinetic trapping happens for many choices of growth rate and intercomponent interaction energies, and that qualitatively distinct kinds of kinetic trapping are found in different regions of parameter space. In a region in which the low-energy structure is an "antiferromagnet" or "checkerboard," we show that the grown nonequilibrium structure displays a component-type stoichiometry that is different from the equilibrium one but is insensitive to growth rate and solution conditions. This robust nonequilibrium stoichiometry can be predicted via a mapping to the jammed random tiling of dimers studied by Flory, a finding that suggests a way of making defined nonequilibrium structures in experiment.
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