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Protein Threading
Protein threading, also known as fold recognition, is a method of protein modeling which is used to model those proteins which have the same fold as proteins of known structures, but do not have homologous proteins with known structure. It differs from the homology modeling method of structure prediction as it (protein threading) is used for proteins which do not have their homologous protein structures deposited in the Protein Data Bank (PDB), whereas homology modeling is used for those proteins which do. Threading works by using statistical knowledge of the relationship between the structures deposited in the PDB and the sequence of the protein which one wishes to model. The prediction is made by "threading" (i.e. placing, aligning) each amino acid in the target sequence to a position in the template structure, and evaluating how well the target fits the template. After the best-fit template is selected, the structural model of the sequence is built based on the alignment wi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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Protein
Proteins are large biomolecules and macromolecules that comprise one or more long chains of amino acid residues. Proteins perform a vast array of functions within organisms, including catalysing metabolic reactions, DNA replication, responding to stimuli, providing structure to cells and organisms, and transporting molecules from one location to another. Proteins differ from one another primarily in their sequence of amino acids, which is dictated by the nucleotide sequence of their genes, and which usually results in protein folding into a specific 3D structure that determines its activity. A linear chain of amino acid residues is called a polypeptide. A protein contains at least one long polypeptide. Short polypeptides, containing less than 20–30 residues, are rarely considered to be proteins and are commonly called peptides. The individual amino acid residues are bonded together by peptide bonds and adjacent amino acid residues. The sequence of amino acid resid ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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Homology Modeling
Homology modeling, also known as comparative modeling of protein, refers to constructing an atomic-resolution model of the "''target''" protein from its amino acid sequence and an experimental three-dimensional structure of a related homologous protein (the "''template''"). Homology modeling relies on the identification of one or more known protein structures likely to resemble the structure of the query sequence, and on the production of an alignment that maps residues in the query sequence to residues in the template sequence. It has been seen that protein structures are more conserved than protein sequences amongst homologues, but sequences falling below a 20% sequence identity can have very different structure. Evolutionarily related proteins have similar sequences and naturally occurring homologous proteins have similar protein structure. It has been shown that three-dimensional protein structure is evolutionarily more conserved than would be expected on the basis of sequenc ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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Branch And Bound
Branch and bound (BB, B&B, or BnB) is an algorithm design paradigm for discrete and combinatorial optimization problems, as well as mathematical optimization. A branch-and-bound algorithm consists of a systematic enumeration of candidate solutions by means of state space search: the set of candidate solutions is thought of as forming a rooted tree with the full set at the root. The algorithm explores ''branches'' of this tree, which represent subsets of the solution set. Before enumerating the candidate solutions of a branch, the branch is checked against upper and lower estimated ''bounds'' on the optimal solution, and is discarded if it cannot produce a better solution than the best one found so far by the algorithm. The algorithm depends on efficient estimation of the lower and upper bounds of regions/branches of the search space. If no bounds are available, the algorithm degenerates to an exhaustive search. The method was first proposed by Ailsa Land and Alison Doig whil ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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Simulated Annealing
Simulated annealing (SA) is a probabilistic technique for approximating the global optimum of a given function. Specifically, it is a metaheuristic to approximate global optimization in a large search space for an optimization problem. It is often used when the search space is discrete (for example the traveling salesman problem, the boolean satisfiability problem, protein structure prediction, and job-shop scheduling). For problems where finding an approximate global optimum is more important than finding a precise local optimum in a fixed amount of time, simulated annealing may be preferable to exact algorithms such as gradient descent or branch and bound. The name of the algorithm comes from annealing in metallurgy, a technique involving heating and controlled cooling of a material to alter its physical properties. Both are attributes of the material that depend on their thermodynamic free energy. Heating and cooling the material affects both the temperature and ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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Conditional Random Fields
Conditional random fields (CRFs) are a class of statistical modeling methods often applied in pattern recognition and machine learning and used for structured prediction. Whereas a classifier predicts a label for a single sample without considering "neighbouring" samples, a CRF can take context into account. To do so, the predictions are modelled as a graphical model, which represents the presence of dependencies between the predictions. What kind of graph is used depends on the application. For example, in natural language processing, "linear chain" CRFs are popular, for which each prediction is dependent only on its immediate neighbours. In image processing, the graph typically connects locations to nearby and/or similar locations to enforce that they receive similar predictions. Other examples where CRFs are used are: labeling or parsing of sequential data for natural language processing or biological sequences, part-of-speech tagging, shallow parsing, named entity ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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NP-hard
In computational complexity theory, NP-hardness ( non-deterministic polynomial-time hardness) is the defining property of a class of problems that are informally "at least as hard as the hardest problems in NP". A simple example of an NP-hard problem is the subset sum problem. A more precise specification is: a problem ''H'' is NP-hard when every problem ''L'' in NP can be reduced in polynomial time to ''H''; that is, assuming a solution for ''H'' takes 1 unit time, ''H''s solution can be used to solve ''L'' in polynomial time. As a consequence, finding a polynomial time algorithm to solve any NP-hard problem would give polynomial time algorithms for all the problems in NP. As it is suspected that P≠NP, it is unlikely that such an algorithm exists. It is suspected that there are no polynomial-time algorithms for NP-hard problems, but that has not been proven. Moreover, the class P, in which all problems can be solved in polynomial time, is contained in the NP class. Def ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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Dynamic Programming
Dynamic programming is both a mathematical optimization method and a computer programming method. The method was developed by Richard Bellman in the 1950s and has found applications in numerous fields, from aerospace engineering to economics. In both contexts it refers to simplifying a complicated problem by breaking it down into simpler sub-problems in a recursive manner. While some decision problems cannot be taken apart this way, decisions that span several points in time do often break apart recursively. Likewise, in computer science, if a problem can be solved optimally by breaking it into sub-problems and then recursively finding the optimal solutions to the sub-problems, then it is said to have '' optimal substructure''. If sub-problems can be nested recursively inside larger problems, so that dynamic programming methods are applicable, then there is a relation between the value of the larger problem and the values of the sub-problems.Cormen, T. H.; Leiserson, C. E.; Riv ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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Structural Genomics
Structural genomics seeks to describe the 3-dimensional structure of every protein encoded by a given genome. This genome-based approach allows for a high-throughput method of structure determination by a combination of experimental and modeling approaches. The principal difference between structural genomics and traditional structural prediction is that structural genomics attempts to determine the structure of every protein encoded by the genome, rather than focusing on one particular protein. With full-genome sequences available, structure prediction can be done more quickly through a combination of experimental and modeling approaches, especially because the availability of large number of sequenced genomes and previously solved protein structures allows scientists to model protein structure on the structures of previously solved homologs. Because protein structure is closely linked with protein function, the structural genomics has the potential to inform knowledge of prote ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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Nuclear Magnetic Resonance
Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus. This process occurs near resonance, when the oscillation frequency matches the intrinsic frequency of the nuclei, which depends on the strength of the static magnetic field, the chemical environment, and the magnetic properties of the isotope involved; in practical applications with static magnetic fields up to ca. 20 tesla, the frequency is similar to VHF and UHF television broadcasts (60–1000 MHz). NMR results from specific magnetic properties of certain atomic nuclei. Nuclear magnetic resonance spectroscopy is widely used to determine the structure of organic molecules in solution and study molecular physics and crystals as well as non-crystalline materials. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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X-ray Crystallography
X-ray crystallography is the experimental science determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract into many specific directions. By measuring the angles and intensities of these diffracted beams, a crystallographer can produce a three-dimensional picture of the density of electrons within the crystal. From this electron density, the mean positions of the atoms in the crystal can be determined, as well as their chemical bonds, their crystallographic disorder, and various other information. Since many materials can form crystals—such as salts, metals, minerals, semiconductors, as well as various inorganic, organic, and biological molecules—X-ray crystallography has been fundamental in the development of many scientific fields. In its first decades of use, this method determined the size of atoms, the lengths and types of chemical bonds, and the atomic-scale differences among vari ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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Janet Thornton
Dame Janet Maureen Thornton, (born 23 May 1949) is a senior scientist and director emeritus at the European Bioinformatics Institute (EBI), part of the European Molecular Biology Laboratory (EMBL). She is one of the world's leading researchers in structural bioinformatics, using computational methods to understand protein structure and function. She served as director of the EBI from October 2001 to June 2015, and played a key role in ELIXIR. Education Thornton attended Bury Grammar School until 1967, where she was head girl. After graduating in physics from the University of Nottingham, Thornton completed a master's degree in biophysics at King's College London, and a PhD in biophysics at the National Institute for Medical Research, Mill Hill, London in 1973. Career and research After her PhD, Thornton worked in molecular biophysics with David Chilton Phillips at the University of Oxford. In 1978, she returned to the National Institute for Medical Research, and following ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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David Tudor Jones
David Tudor Jones (born 1966) is a Professor of Bioinformatics, and Head of Bioinformatics Group in the University College London. He is also the director in Bloomsbury Center for Bioinformatics, which is a joint Research Centre between UCL and Birkbeck, University of London and which also provides bioinformatics training and support services to biomedical researchers. In 2013, he is a member of editorial boards for '' PLoS ONE'', ''BioData Mining'', ''Advanced Bioinformatics'', ''Chemical Biology & Drug Design'', and ''Protein: Structure, Function and Bioinformatics''. Education Jones was educated at Imperial College London where he was awarded a Bachelor of Science degree in Physics. He moved to King's College London to complete a Master of Science degree in Biochemistry followed by University College London where he was awarded a PhD in 1993 for research supervised by William R. Taylor and Janet Thornton. Research and career Jones's main research interests are in protein str ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |