Computational Modeling and Prediction of the Complex Time-Dependent Phase Behavior of Lyotropic Liquid Crystals under in Meso Crystallization Conditions

Membrane-bound proteins comprise a very important class of drug targets. Solution of their structures by X-ray crystallography has been hampered by difficulties in crystallizing them in biologically relevant conformations. Novel amphiphilic materials that form bicontinuous cubic phases are being used to support the growth of crystals. However the cubic phase may transit to other lipidic mesophase structures under the influence of the different components within the crystallization screen. Furthermore the mesophases may evolve with time, a process that is poorly understood but potentially critical for controlled crystal growth. Recent advances in high-throughput screening of lipid systems have allowed us to generate a large body of data on the influence of screen components on the cubic phase. However it has been difficult to deconvolute individual effects in the multicomponent system present during a crystallization trial. We have therefore developed robust and predictive computational models that predict...

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