Computational crystallization

Computational crystallization.

Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one of trial and error. In this article, efforts in the field are discussed together with a theoretical underpinning using a solubility phase diagram. Prior kno...

Computational analysis of crystallization trials.

A system for the automatic categorization of the results of crystallization experiments generated by robotic screening is presented. Images from robotically generated crystallization screens are taken at preset time intervals and analyzed by the computer program Crystal Experiment Evaluation Program (CEEP). This program attempts to automatically categorize the individual crystal experiments int...

Using Computational Modeling to Control and Optimize the Crystallization Process

Crystallization processes are used across the chemical, petrochemical and pharmaceutical industries. In the chemical industry, the potash and caustic industries use crystallization as a means to produce bulk chemicals and also as a separation technology for purification. The fine chemical and specialty chemical industries use crystallization processes to produce various high-value organic compo...

Crystallization Screens Crystallization Optimization Cryo Screens Phasing

A computational model for processing of semi-crystalline polymers: The effects of flow-induced crystallization

A computational model for the combined processes of quiescent and flowinduced crystallization of polymers is presented. This modelling should provide the necessary input data, in terms of the structure distribution in a product, for the prediction of mechanical properties and shapeand dimensional-stability. Rather then the shear rate as the driving force, a viscoelastic approach is proposed, wh...