Accelrys is a software company headquartered in the United States, with representation in Europe and Asia. It provides software for chemical, materials and bioscience research for the pharmaceutical, biotechnology, consumer packaged goods, aerospace, energy and chemical industries.It is a wholly owned subsidiary of Dassault Systèmes after an April 2014 acquisition. Wikipedia.
Agency: GTR | Branch: EPSRC | Program: | Phase: Training Grant | Award Amount: 4.52M | Year: 2014
Moores Law states that the number of active components on an microchip doubles every 18 months. Variants of this Law can be applied to many measures of computer performance, such as memory and hard disk capacity, and to reductions in the cost of computations. Remarkably, Moores Law has applied for over 50 years during which time computer speeds have increased by a factor of more than 1 billion! This remarkable rise of computational power has affected all of our lives in profound ways, through the widespread usage of computers, the internet and portable electronic devices, such as smartphones and tablets. Unfortunately, Moores Law is not a fundamental law of nature, and sustaining this extraordinary rate of progress requires continuous hard work and investment in new technologies most of which relate to advances in our understanding and ability to control the properties of materials. Computer software plays an important role in enhancing computational performance and in many cases it has been found that for every factor of 10 increase in computational performance achieved by faster hardware, improved software has further increased computational performance by a factor of 100. Furthermore, improved software is also essential for extending the range of physical properties and processes which can be studied computationally. Our EPSRC Centre for Doctoral Training in Computational Methods for Materials Science aims to provide training in numerical methods and modern software development techniques so that the students in the CDT are capable of developing innovative new software which can be used, for instance, to help design new materials and understand the complex processes that occur in materials. The UK, and in particular Cambridge, has been a pioneer in both software and hardware since the earliest programmable computers, and through this strategic investment we aim to ensure that this lead is sustained well into the future.
Agency: GTR | Branch: EPSRC | Program: | Phase: Training Grant | Award Amount: 3.99M | Year: 2014
The Scottish Doctoral Training Centre in Condensed Matter Physics, known as the CM-DTC, is an EPSRC-funded Centre for Doctoral Training (CDT) addressing the broad field of Condensed Matter Physics (CMP). CMP is a core discipline that underpins many other areas of science, and is one of the Priority Areas for this CDT call. Renewal funding for the CM-DTC will allow five more annual cohorts of PhD students to be recruited, trained and released onto the market. They will be highly educated professionals with a knowledge of the field, in depth and in breadth, that will equip them for future leadership in a variety of academic and industrial careers. Condensed Matter Physics research impacts on many other fields of science including engineering, biophysics, photonics, chemistry, and materials science. It is a significant engine for innovation and drives new technologies. Recent examples include the use of liquid crystals for displays including flat-screen and 3D television, and the use of solid-state or polymeric LEDs for power-saving high-illumination lighting systems. Future examples may involve harnessing the potential of graphene (the worlds thinnest and strongest sheet-like material), or the creation of exotic low-temperature materials whose properties may enable the design of radically new types of (quantum) computer with which to solve some of the hardest problems of mathematics. The UKs continued ability to deliver transformative technologies of this character requires highly trained CMP researchers such as those the Centre will produce. The proposed training approach is built on a strong framework of taught lecture courses, with core components and a wide choice of electives. This spans the first two years so that PhD research begins alongside the coursework from the outset. It is complemented by hands-on training in areas such as computer-intensive physics and instrument building (including workshop skills and 3D printing). Some lecture courses are delivered in residential schools but most are videoconferenced live, using the well-established infrastructure of SUPA (the Scottish Universities Physics Alliance). Students meet face to face frequently, often for more than one day, at cohort-building events that emphasise teamwork in science, outreach, transferable skills and careers training. National demand for our graduates is demonstrated by the large number of companies and organisations who have chosen to be formally affiliated with our CDT as Industrial Associates. The range of sectors spanned by these Associates is notable. Some, such as e2v and Oxford Instruments, are scientific consultancies and manufacturers of scientific equipment, whom one would expect to be among our core stakeholders. Less obviously, the list also represents scientific publishers, software houses, companies small and large from the energy sector, large multinationals such as Solvay-Rhodia and Siemens, and finance and patent law firms. This demonstrates a key attraction of our graduates: their high levels of core skills, and a hands-on approach to problem solving. These impart a discipline-hopping ability which more focussed training for specific sectors can complement, but not replace. This breadth is prized by employers in a fast-changing environment where years of vocational training can sometimes be undermined very rapidly by unexpected innovation in an apparently unrelated sector. As the UK builds its technological future by funding new CDTs across a range of priority areas, it is vital to include some that focus on core discipline skills, specifically Condensed Matter Physics, rather than the interdisciplinary or semi-vocational training that features in many other CDTs. As well as complementing those important activities today, our highly trained PhD graduates will be equipped to lay the foundations for the research fields (and perhaps some of the industrial sectors) of tomorrow.
News Article | November 15, 2016
Bio Simulation Technology Market is estimated at $1.01 billion in 2015 and is projected to reach $2.99 billion by 2022 growing at a CAGR of 16.6% from 2015 to 2022. Reduction in the cost of drug discovery and development and risk of failure of drug molecule are some of the factors driving the market growth. Furthermore, R&D investments in biotechnology and pharmaceutical industries, growth in the biologics and biosimilars markets, increased use of personalized medicines, technological advancements and periodic product upgradation are the key factors vitalizing the market growth. However, lack of standardization, high R&D costs associated with development of biosimulation software and lack of skilled professionals are some of the major restraints hampering the market growth. Industrial bioprocessing, nutraceuticals, agri-food production and biosimulation in the defense will provide opportunities for market growth over the forecast period. Pharmaceutical and biotechnology companies segment is valued to account largest share across the global market. North America is anticipated to command the largest share and Europe is expected to register the highest growth due to increasing government funding and the large number of pharmaceuticals and biotechnology companies in this region. Some of the key players in this market include Certara USA Inc., Simulation Plus Inc., Dassault Systèmes SA, Schrödinger Inc., Advanced Chemistry Development Inc., Chemical Computing Group Inc., Entelos Holding Corporation, Genedata Ag, Physiomics PLC, Rhenovia Pharma Ltd., Insilico biosciences, Archimedes, Insilico biotechnology, Accelrys, LeadScope and Compugen. Application Covered: • Application In Drug Development o Clinical Trials o Preclinical Testing • In Patient Validation • Application In Drug Discovery o Target Validation o Target Identification o Lead Identification/Discovery o Lead Optimization Product Covered: • Software o Toxicity Prediction Software o Molecular Modeling and Simulation Software o Trial Design Software o PK/PD Modeling and Simulation Software o Pbpk Modeling and Simulation Software o Other Software • Services o External/Contract Services o In-House Services Regions Covered: • North America o US o Canada o Mexico • Europe o Germany o France o Italy o UK o Spain o Rest of Europe • Asia Pacific o Japan o China o India o Australia o New Zealand o Rest of Asia Pacific • Rest of the World o Middle East o Brazil o Argentina o South Africa o Egypt What our report offers: - Market share assessments for the regional and country level segments - Market share analysis of the top industry players - Strategic recommendations for the new entrants - Market forecasts for a minimum of 7 years of all the mentioned segments, sub segments and the regional markets - Market Trends (Drivers, Constraints, Opportunities, Threats, Challenges, Investment Opportunities, and recommendations) - Strategic recommendations in key business segments based on the market estimations - Competitive landscaping mapping the key common trends - Company profiling with detailed strategies, financials, and recent developments - Supply chain trends mapping the latest technological advancements About Us Wise Guy Reports is part of the Wise Guy Consultants Pvt. Ltd. and offers premium progressive statistical surveying, market research reports, analysis & forecast data for industries and governments around the globe. Wise Guy Reports understand how essential statistical surveying information is for your organization or association. Therefore, we have associated with the top publishers and research firms all specialized in specific domains, ensuring you will receive the most reliable and up to date research data available.
Agency: Cordis | Branch: FP7 | Program: CP-FP | Phase: NMP-2007-2.5-2 | Award Amount: 5.22M | Year: 2008
Micro- and nano-electronic components are multi-scale in nature, caused by the huge scale differences of the individual materials and components in these products. Consequently, product behaviour is becoming strongly dependent on material behaviour at the atomic scale. To prevent extensive trial-and-error based testing for new technology developments, new powerful quantitative knowledge-based modelling techniques are required. Current continuum-based finite element models rely intrinsically on extensive characterisation efforts to quantify the parameters present in these models (top-down approach). On the other hand, state-of-the-art models at atomic scale are able to describe the material behaviour at molecular level, but predictions at product scale are not feasible yet. Through direct coupling of molecular and continuum models, a multi-disciplinary approach in which experimentally validated multi-scale modelling methods will be developed in order to generate new materials and interfaces for System-in-Package (SiP) products with tailored properties and improved reliability within an industrial environment. In this approach, a user-friendly software tool will be realised which incorporates chemical, physical and electrical information from the atomic level into macroscopic models (bottom-up approach). Furthermore, new and efficient micro- and nano-scale measurement techniques are developed for obtaining detailed information about the most important phenomena at micro- and nano-scale and fast characterisation and qualification of SiPs. An additional important distinguishing part of this project is that, due to the composition of the consortium, the whole industrial development chain is covered: from material development, multi-scale models and experimental methods towards a fully functional commercial software package, ready to be used within an industrial environment.
Bjork J.,Linköping University |
Chemistry - A European Journal | Year: 2014
The covalent molecular assembly on metal surfaces is explored, outlining the different types of applicable reactions. Density functional calculations for on-surface reactions are shown to yield valuable insights into specific reaction mechanisms and trends across the periodic table. Finally, it is shown how design rules could be derived for nanostructures on metal surfaces. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Spassov V.Z.,Accelrys |
Proteins: Structure, Function and Bioinformatics | Year: 2013
Understanding the effects of mutation on pH-dependent protein binding affinity is important in protein design, especially in the area of protein therapeutics. We propose a novel method for fast in silico mutagenesis of protein-protein complexes to calculate the effect of mutation as a function of pH. The free energy differences between the wild type and mutants are evaluated from a molecular mechanics model, combined with calculations of the equilibria of proton binding. The predicted pH-dependent energy profiles demonstrate excellent agreement with experimentally measured pH-dependency of the effect of mutations on the dissociation constants for the complex of turkey ovomucoid third domain (OMTKY3) and proteinase B. The virtual scanning mutagenesis identifies all hotspots responsible for pH-dependent binding of immunoglobulin G (IgG) to neonatal Fc receptor (FcRn) and the results support the current understanding of the salvage mechanism of the antibody by FcRn based on pH-selective binding. The method can be used to select mutations that change the pH-dependent binding profiles of proteins and guide the time consuming and expensive protein engineering experiments. As an application of this method, we propose a computational strategy to search for mutations that can alter the pH-dependent binding behavior of IgG to FcRn with the aim of improving the half-life of therapeutic antibodies in the target organism. © 2012 Wiley Periodicals, Inc.
Carlsson J.M.,Accelrys |
Carlsson J.M.,Fritz Haber Institute |
Ghiringhelli L.M.,Fritz Haber Institute |
Fasolino A.,Radboud University Nijmegen
Physical Review B - Condensed Matter and Materials Physics | Year: 2011
Several experiments have revealed the presence of grain boundaries in graphene that may change its electronic and elastic properties. Here, we present a general theory for the structure of  tilt grain boundaries in graphene based on the coincidence site lattice (CSL) theory. We show that the CSL theory uniquely classifies the grain boundaries in terms of the misorientation angle θ and periodicity d using two grain-boundary indices (m,n), similar to the nanotube indices. The structure and formation energy of a large set of grain boundaries generated by the CSL theory for 0<θ<60 (up to 15 608 atoms) were optimized by a hierarchical methodology and validated by density functional calculations. We find that low-energy grain boundaries in graphene can be identified as dislocation arrays. The dislocations form hillocks like those observed by scanning tunneling microscopy in graphene grown on Ir(111) for small θ that flatten out at larger misorientation angles. We find that, in contrast to three-dimensional materials, the strain created by the grain boundary can be released via out-of-plane distortions that lead to an effective attractive interaction between dislocation cores. Therefore, the dependence on θ of the formation energy parallels that of the out-of-plane distortions, with a secondary minimum at θ=32.2 where the grain boundary is made of a flat zigzag array of only 5 and 7 rings. For θ>32.2, other nonhexagonal rings are also possible. We discuss the importance of these findings for the interpretation of recent experimental results. © 2011 American Physical Society.
Rogers D.,3429 North Mountain View Drive |
Journal of Chemical Information and Modeling | Year: 2010
Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for molecular characterization. Historically, topological fingerprints were developed for substructure and similarity searching. ECFPs were developed specifically for structure-activity modeling. ECFPs are circular fingerprints with a number of useful qualities: they can be very rapidly calculated; they are not predefined and can represent an essentially infinite number of different molecular features (including stereochemical information); their features represent the presence of particular substructures, allowing easier interpretation of analysis results; and the ECFP algorithm can be tailored to generate different types of circular fingerprints, optimized for different uses. While the use of ECFPs has been widely adopted and validated, a description of their implementation has not previously been presented in the literature. © 2010 American Chemical Society.
International Journal of Quantum Chemistry | Year: 2011
This study aims to use the concept of ground-state reactivity index formalism within density functional theory (DFT) to predict the behavior of the excited state through the response function produced by weak electric field on chlorinated methanes and chlorinated benzenes. A comparison was made between the geometry of ground state and the excited state for those moieties through configuration interaction (CI) method with Austin Model 1 Hamiltonian over the optimized geometry of DFT at the ground state. Results obtained through these two methodologies suggested that in terms of polarizability and heat of formation, DFT can reproduce the excited state qualitatively. Again, those results can be further validated through UV spectral data, generated using CI method. The reactivity index proposition at ground state shows the potential of DFT to simulate excitation. © 2010 Wiley Periodicals, Inc.
News Article | November 22, 2016
Biosimulation refers to a process involving simulation of biological processes with the help of computer sided mathematical models. Biosimulation is an integral part of systems biology and helps in clinical drug development, drug metabolism and modeling of complex biomedical systems. Need for reduction in the cost of drug discovery and development and risk of failure of drug molecule in the late phase are some of the main factors which help to drive the market. On the basis of application, biosimulation market can be segmented into drug discovery and drug development. Drug discovery includes target identification, target validation, lead identification and lead optimization. Target identification includes protein structure prediction, target validation includes protein modeling software, lead identification includes de novo design and lead optimization includes quantitative structure-activity relationship (QSAR) models. Drug development includes pre-clinical testing, clinical trials and in-patient validation. Pre-clinical testing includes ADME/tox prediction, pharmacokinetic/pharmacodynamic (PK/PD) models and clinical trials includes phase I clinical trial, phase II clinical trial and phase III clinical trial. North America, followed by Europe, has the largest market for biosimulation due to developed healthcare infrastructure, technological advancement, rise in spending on healthcare, off patenting of many drugs and need for novel modeling and simulation tools in this region. In additional, Europe is expected to experience high growth rate in the biosimulation market in next few years due to government support, growing research and development activities, increasing demand for technological advancement in drug discovery and development and rise in healthcare expenditure in the region. Request TOC (desk of content material), Figures and Tables of the report: http://www.persistencemarketresearch.com/toc/3726 Growing demand for reduction in drug discovery and development cost, increasing incidence of chronic diseases, rise in need for new techniques for drug discovery process, increasing healthcare expenditure and improved modeling and simulation tools are some of the major factors driving the global market for biosimulation. In addition, risk of failure in the late drug development stages, time consuming traditional drug discovery and development procedure, rise in the demand for better healthcare facilities, government initiatives for promoting new tools and techniques in drug discovery and development process and increasing number of research and development activities are driving the global market for biosimulation. However, lack of standardization, high R&D costs associated with development of biosimulation software and lack of skilled professionals are some of the major factors restraining the growth for global biosimulation market. Broader application of biosimulation in drug discovery and development, continuous rise in the demand for advanced software programs and improved simulation technology and emerging market are expected to offer new opportunities for global biosimlation market. Issues associated with accuracy in prediction and interoperability issues are some of the challenges faced by the global biosimulation market. Increasing collaborations and partnerships, patient medication, rise in mergers and acquisition, drug repositioning, modeling and simulations in paediatrics dug development and new product launches along with technological advancement are some of the latest trends that have been observed in global biosimulation market. Some of the major companies operating in the global biosimulation market are Accelrys, Simulation plus, Genedata, LeadScope, Rhenovia, Entelos and ACD/Labs. In addition some other companies having significant presence in the global biosimulation market are Schrodinger, Physiomics, Insilico biosciences and Archimedes.