A5059641441- Quantum chaos and dynamical systems
- Enzyme Structure and Function
- Protein Structure and Dynamics
- Spectral Theory in Mathematical Physics
- Theoretical and Computational Physics
- Quantum and electron transport phenomena
- Distributed and Parallel Computing Systems
- Quantum Mechanics and Non-Hermitian Physics
- Organometallic Complex Synthesis and Catalysis
- Scientific Computing and Data Management
- Quantum many-body systems
- Boron Compounds in Chemistry
- Particle Dynamics in Fluid Flows
- Computational Drug Discovery Methods
- Advanced Numerical Methods in Computational Mathematics
- SAS software applications and methods
- X-ray Diffraction in Crystallography
- RNA and protein synthesis mechanisms
- Advanced Electron Microscopy Techniques and Applications
- Advanced Proteomics Techniques and Applications
- Advanced Mathematical Modeling in Engineering
- Numerical methods in inverse problems
- Analytical Chemistry and Chromatography
- Cold Atom Physics and Bose-Einstein Condensates
- Organoboron and organosilicon chemistry
Research Complex at Harwell
2012-2023
Rutherford Appleton Laboratory
2012-2023
Science and Technology Facilities Council
2019-2022
UK Research and Innovation
2019
European Bioinformatics Institute
2019
MRC Laboratory of Molecular Biology
2019
Leiden University Medical Center
2019
Daresbury Laboratory
2018
Loughborough University
2012-2014
The Open University
2007-2008
The CCP4 (Collaborative Computational Project, Number 4) software suite for macromolecular structure determination by X-ray crystallography groups brings together many programs and libraries that, means of well established conventions, interoperate effectively without adhering to strict design guidelines. Because this inherent flexibility, users are often presented with diverse, even divergent, choices solving every type problem. Recently, introduced CCP4i2, a modern graphical interface...
The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective with mission to develop, test, distribute and promote software for macromolecular crystallography. CCP suite multiplatform collection of programs brought together by familiar execution routines, set common libraries graphical interfaces. has experienced several considerable changes since its last reference article, involving new infrastructure, original This which intended as general literature citation...
Nowadays, progress in the determination of three-dimensional macromolecular structures from diffraction images is achieved partly at cost increasing data volumes. This due to deployment modern high-speed, high-resolution detectors, increased complexity and variety crystallographic software, use extensive databases high-performance computing. limits what can be accomplished with personal, offline, computing equipment terms both productivity maintainability. There also an issue long-term...
Modern crystallographic computing is characterized by the growing role of automated structure-solution pipelines, which represent complex expert systems utilizing a number program components, decision makers and databases. They also require considerable computational resources regular database maintenance, increasingly more difficult to provide at level individual desktop-based CCP 4 setups. On other hand, there significant growth in data processed field, brings up issue centralized...
Increasing sophistication in molecular-replacement (MR) software and the rapid expansion of PDB recent years have allowed technique to become dominant method for determining phases a target structure macromolecular X-ray crystallography. In addition, improvements bioinformatic techniques finding suitable homologous structures use as MR search models, combined with developments refinement model-building techniques, pushed applicability lower sequence identities made weak solutions more...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTransition metal complexes of novel ring-bridged bis(.eta.5-cyclopentadienyl) ligands. Their synthesis, chemistry, and structural characterizationP. A. Wegner, V. Uski, R. P. Kiester, S. Dabestani, W. DayCite this: J. Am. Chem. Soc. 1977, 99, 14, 4846–4848Publication Date (Print):June 1, 1977Publication History Published online1 May 2002Published inissue 1 June...
In late 2020, the results of CASP14, 14th event in a series competitions to assess latest developments computational protein structure-prediction methodology, revealed giant leap forward that had been made by Google's Deepmind tackling prediction problem. The level accuracy their predictions was first instance competitor achieving global distance test score better than 90 across all categories difficulty. This achievement represents both challenge and an opportunity for field experimental...
The conventional approach to finding structurally similar search models for use in molecular replacement (MR) is the sequence of target against those a set known structures. Sequence similarity often correlates with structure similarity. Given sufficient similarity, correctly positioned cell by MR process can provide an approximation unknown phases target. An alternative identifying homologous structures suitable exploit measured data directly, comparing lattice parameters or experimentally...
It is believed that planets are formed by aggregation of dust particles suspended in the turbulent gas forming accretion disks around developing stars. We describe a mechanism, termed "Stokes trapping," which turbulence limits growth aggregates particles, so their Stokes number (defined as ratio damping time to Kolmogorov dissipation timescale) remains close unity. discuss possible mechanisms for avoiding this barrier further growth. None these found be satisfactory, and we introduce an...
We discuss relative velocities and the collision rate of small particles suspended in a highly turbulent fluid. In limit where viscous damping is very weak, we estimate using Kolmogorov cascade principle.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPreparation of [3,3-(Ph3P)2-3-H-4-(polystyrylmethyl)-3,1,2-RhC2B9H10]. A polymer-bound metallocarborane catalystB. A. Sosinsky, W. C. Kalb, R. Grey, V. Uski, and M. F. HawthorneCite this: J. Am. Chem. Soc. 1977, 99, 20, 6768–6771Publication Date (Print):September 1, 1977Publication History Published online1 May 2002Published inissue 1 September 1977https://pubs.acs.org/doi/10.1021/ja00462a056https://doi.org/10.1021/ja00462a056research-articleACS...
We discuss the relative speeds DeltaV of inertial particles suspended in a highly turbulent gas when Stokes number, dimensionless measure their inertia, is large. identify mechanism giving rise to distribution P(DeltaV) approximately exp(-C|DeltaV|(4/3)) (for some constant C). Our conclusions are supported by numerical simulations, and analytical solution model equation motion. The results determine rate collisions between particles. They relevant hypothesized for formation planets...
We determine the statistical properties of wave functions in disordered quantum systems by exact diagonalization one-, two-, and quasi-one-dimensional tight-binding Hamiltonians. In case we find that tails distributions wave-function amplitudes are described nonlinear $\ensuremath{\sigma}$ model. two dimensions, distribution consistent with a recent prediction based on direct optimal fluctuation method.
The conventional approach to search-model identification in molecular replacement (MR) is screen a database of known structures using the target sequence. However, this strategy not always effective, for example when relationship between sequence and structural similarity fails or crystal contents are those expected. An alternative identify suitable search models directly from experimental data. SIMBAD sequence-independent MR pipeline that uses either lattice functions locate databases....
Abstract In this article, we consider the problem of optimal approximation eigenfunctions Schrödinger operators with isolated inverse square potentials and solutions to equations involving such operators. It is known in situation that finite element method performs poorly standard meshes. We construct an alternative class graded meshes, prove numerically test results for using these Our numerical tests are good agreement our theoretical results.Copyright © 2014 Wiley Periodicals, Inc. Numer...
Statistical properties of energy levels, wave functions and quantum-mechanical matrix elements in disordered conductors are usually calculated assuming diffusive electron dynamics. Mirlin has pointed out [Phys. Rep. 326, 259 (2000)] that ballistic effects may, under certain circumstances, dominate contributions. We study the influence such on statistical quasi-one dimensional conductors. Our results support view can be significant these systems.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTChemistry of ring-bridged bis(.eta.5-cyclopentadienyl) ligands. Derivatives .alpha.,.alpha.'-dicyclopentadienyl-m-xyleneP. A. Wegner and V. UskiCite this: Inorg. Chem. 1979, 18, 3, 646–653Publication Date (Print):March 1, 1979Publication History Published online1 May 2002Published inissue 1 March 1979https://pubs.acs.org/doi/10.1021/ic50193a024https://doi.org/10.1021/ic50193a024research-articleACS PublicationsRequest reuse permissionsArticle...
Covariance-based predictions of residue contacts and inter-residue distances are an increasingly popular data type in protein bioinformatics. Here we present ConPlot, a web-based application for convenient display analysis contact maps distograms. Integration predicted with other is often required to facilitate inference structural features. ConPlot can therefore use the empty space near map diagonal multiple coloured tracks representing sequence-based predictions. Popular file formats...
We study the spatial structure of wave functions with exceptionally high local amplitudes in Anderson model localisation. By means exact diagonalisations finite systems, we obtain and analyse images these functions: compare such anomalously localised states quasi-one-dimensional samples to that three-dimensional samples. In both cases average wave-function intensity exhibits a very narrow peak. The background intensity, however, is found be different two cases: three dimensions, it constant,...
CCP4 has been serving the software needs of protein crystallography community for more than 30 years. In this time Suite refined through contributions from some leading developers in field crystallographic and feedback both expert novice users. Today it is a highly comprehensive suite, providing tools packages covering all aspects data collection to structure deposition. Here we will present details latest release series Suite, version 6.4. This brings updates many key elements Suite. The...
Let $V$ be a potential on $\RR^3$ that is smooth everywhere except at discrete set $\maS$ of points, where it has singularities the form $Z/ρ^2$, with $ρ(x) = |x - p|$ for $x$ close to $p$ and $Z$ continuous $Z(p) > -1/4$ $p \in \maS$. Also assume $ρ$ are outside in polar coordinates around each singular point. We either periodic or finite extends function radial compactification bounded compact containing $\maS$. In case, we let $Λ$ periodicity lattice define $\TT := \RR^3/ Λ$. obtain...