منابع مشابه
Automating crystallographic structure solution and refinement of protein–ligand complexes
High-throughput drug-discovery and mechanistic studies often require the determination of multiple related crystal structures that only differ in the bound ligands, point mutations in the protein sequence and minor conformational changes. If performed manually, solution and refinement requires extensive repetition of the same tasks for each structure. To accelerate this process and minimize man...
متن کاملTowards automated crystallographic structure refinement with phenix.refine
phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined ...
متن کاملTEXTAL™: Automated Crystallographic Protein Structure Determination
This paper reports on TEXTALTM, a deployed application that uses a variety of AI techniques to automate the process of determining the 3D structure of proteins by x-ray crystallography. The TEXTALTM project was initiated in 1998, and the application is currently deployed in three ways: (1) a web-based interface called WebTex, operational since June 2002; (2) as the automated modelbuilding compo...
متن کاملCrystallographic Structure Determination of MFI-Zeolite Nanosheets
Ultrathin MFI-zeolite nanosheets can be packed on porous supports to create molecular sieve membranes. The nanosheets on porous support reduce morphological damage seen in regular MFIzeolite crystals [1]. MFI-zeolite belongs to pentasil family of zeolites where the periodic building unit (PerBU) is composed of 12 interconnected SiO4 tetrahedral (T12) units of 41m2 (D2d) symmetry [2]. Rotation o...
متن کاملComparing crystallographic and solution structures of nitrogenase complexes.
CLRC Daresbury Laboratory, Synchrotron Radiation Department, Warrington, Cheshire WA4 4AD, England, Nitrogen Fixation Laboratory, John Innes Centre, Colney, Norwich NR4 7UH, England, Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA 91125, USA, Department of Biochemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA, Stanford Synchrot...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Arbor
سال: 2015
ISSN: 1988-303X,0210-1963
DOI: 10.3989/arbor.2015.772n2004