Fragon - rapid fragment-based molecular replacement
نویسندگان
چکیده
منابع مشابه
Fragon: rapid high-resolution structure determination from ideal protein fragments.
Correctly positioning ideal protein fragments by molecular replacement presents an attractive method for obtaining preliminary phases when no template structure for molecular replacement is available. This has been exploited in several existing pipelines. This paper presents a new pipeline, named Fragon, in which fragments (ideal α-helices or β-strands) are placed using Phaser and the phases ca...
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A new procedure for molecular replacement is presented in which an efficient six-dimensional search is carried out using an evolutionary optimization algorithm. In this procedure, a population of initially random molecular-replacement solutions is iteratively optimized with respect to the correlation coefficient between observed and calculated structure factors. The sensitivity and reliability ...
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One of the most important targets in Alzheimer disease is Beta site amyloid precursor protein cleaving enzyme-1 (BACE-1). It is a membrane associated protein and is one of the main enzymes responsible for amyloid β (Aβ) production. Up to now, a considerable number of peptidic and non-peptidic inhibitors of BACE-1 have been developed. Recently, small molecule BACE-1 inhibitors have attracted the...
متن کاملFragment-based Binding Efficiency Indices in Bioactive Molecular Design: A Computational Approach to BACE-1 Inhibitors
One of the most important targets in Alzheimer disease is Beta site amyloid precursor protein cleaving enzyme-1 (BACE-1). It is a membrane associated protein and is one of the main enzymes responsible for amyloid β (Aβ) production. Up to now, a considerable number of peptidic and non-peptidic inhibitors of BACE-1 have been developed. Recently, small molecule BACE-1 inhibitors have attracted the...
متن کاملA study of fragment-based protein structure prediction: biased fragment replacement for searching low-energy conformation.
A novel fragment replacement strategy for the fragment-based protein structure prediction is proposed. Despite the recent advance of de novo prediction of protein tertiary structure, intricate protein topologies still exist at unsatisfactory prediction quality. Although this difficulty is in part due to the accuracy of energy functions, it also relates to the search ability of sampling methods....
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2016
ISSN: 2053-2733
DOI: 10.1107/s2053273316099630