Alexandre Urzhumtsev
Université de Lorraine, France
Title: Macromolecular computational crystallography: looking forward (and backward)
Biography
Biography: Alexandre Urzhumtsev
Abstract
Addressing to more and more difficult problems of molecular structural biology requires development of new methodological, mathematical and computational tools. For macromolecular crystallography, that is one of the principal methods for the structure determination, the well-known lines of development are automation, structure analysis at very high and at very low resolutions, as well as model and data validation. Other developments are relevant to determination of very large or / and very flexible structures. There is also an evolution of crystallographic tools with a goal to apply them to non-crystallographic samples like isolated objects in XFEL or cryo electron microscopy images. In general, integration of other structural techniques with macromolecular crystallography is an onging process.rnrnWhile completely new and original ideas are required to go forward, some structural problems of macromolecular crystallography could be addressed by ‘recycling’ the tools and ideas known for a while. However, sometime their routine use may result in misleading or in meaningless results. This requires properly revisiting the corresponding tools and notions.rnrnThe talk will develop these issues illustrating them by several practical examples.rnrn