Towards complete validated models in the next generation of ARP/wARP
2004 (English)In: Acta Crystallographica Section D: Biological Crystallography, ISSN 0907-4449, Vol. 60, no Pt 12 Pt 1, 2222-9 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2004. Vol. 60, no Pt 12 Pt 1, 2222-9 p.
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
IdentifiersURN: urn:nbn:se:uu:diva-71939DOI: 10.1107/S0907444904027556PubMedID: 15572775OAI: oai:DiVA.org:uu-71939DiVA: diva2:99850