Towards complete validated models in the next generation of ARP/wARP

• The design of a new versatile control system that will underlie future releases of the automated model-building package ARP/wARP is presented. A sophisticated expert system is under development that will transform ARP/wARP from a very useful model-building aid to a truly automated package capable of delivering complete, well refined and validated models comparable in quality to the result of intensive manual checking, rebuilding, hypothesis testing, refinement and validation cycles of an experienced crystallographer. In addition to the presentation of this control system, recent advances, ideas and future plans for improving the current model-building algorithms, especially for completing partially built models, are presented. Furthermore, a concept for integrating validation routines into the iterative model-building process is also presented.

Nyckelord

Algorithms

Crystallography; X-Ray

Databases; Factual

Decision Support Techniques

Internet

Models; Molecular

Protein Conformation

Reproducibility of Results

Research Support; Non-U.S. Gov't

Research Support; U.S. Gov't; P.H.S.

Software

Water/chemistry

Publikations- och innehållstyp

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