Ab initio solution of macromolecular crystal structures without direct methods
نویسندگان
چکیده
منابع مشابه
Ab initio methods.
Ab initio structure prediction seeks to predict the native conformation of a protein from the amino acid sequence alone. Such attempts are both a fundamental test of our understanding of protein folding, and an important practical challenge in this era of large scale genome sequencing projects, which are producing large numbers of protein sequences for which no three-dimensional structural info...
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Shake-and-Bake is an ab initio direct method for solving the crystallographic phase problem. Its most distinctive feature is the repeated alternation of reciprocal-space phase refinement with a complementary real-space process that seeks to improve phases by applying constraints. The Shake-and-Bake philosophy has been implemented in two independent computer programs, SnB and SHELXD. These progr...
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E lectron microscopy has many attractive capabilities as a tool for experimentally visualizing the structures of biological cells and macromolecules. Particles can be imaged while freely suspended in biochemically ‘‘native’’ buffers, and electrons can be focused to resolutions exceeding anything that a biochemist’s heart might desire. To be sure, biological electron microscopy also is subject t...
متن کاملMacromolecular ab initio phasing enforcing secondary and tertiary structure
Ab initio phasing of macromolecular structures, from the native intensities alone with no experimental phase information or previous particular structural knowledge, has been the object of a long quest, limited by two main barriers: structure size and resolution of the data. Current approaches to extend the scope of ab initio phasing include use of the Patterson function, density modification a...
متن کاملAb initio quantum chemistry for protein structures.
Structural properties of over 55 small proteins have been determined using both density-based and wave-function-based electronic structure methods in order to assess the ability of ab initio "force fields" to retain the properties described by experimental structures measured with crystallography or nuclear magnetic resonance. The efficiency of the GPU-based quantum chemistry algorithms impleme...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 2017
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.1701640114