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Blue Obelisk
Blue Obelisk is an informal group of chemists who promote open data, open source, and open standards; it was initiated by Peter Murray-Rust and others in 2005. Multiple open source cheminformatics projects associate themselves with the Blue Obelisk, among which, in alphabetical order, Avogadro, Bioclipse, cclib, Chemistry Development Kit, GaussSum, JChemPaint, JOELib, Kalzium, Openbabel, OpenSMILES, and UsefulChem. The project has handed out personal awards for achievements in promoting Open Data, Open Source and Open Standards. Among those who received a Blue Obelisk Award are: *Christoph Steinbeck (2006) *Geoff Hutchinson (2006) *Bob Hanson (2006), *Egon Willighagen (2007) *Jean-Claude Bradley (2007) *Ola Spjuth (2007) *Noel O'Boyle (2010) *Rajarshi Guha (2010) *Cameron Neylon (2010) *Alex Wade (2010) *Nina Jeliazkova (2010) *Henry Rzepa (2011) *Dan Zaharevitz (2011) *Sam Adams (2011) *Jens Thomas (2011) *Marcus Hanwell (2011) *Roger Sayle (2011) *the Environmental Mol ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cameron Neylon
David Cameron Neylon is an advocate for open access and Professor of Research Communications at thCentre for Culture and Technologyat Curtin University. From 2012 - 2015 they were the Advocacy Director at the Public Library of Science. Education Neylon was educated at the University of Western Australia and the Australian National University where they were awarded a Doctor of Philosophy degree in Biophysics in 1999 for work on directed molecular evolution and DNA-binding specificity. Career In 2009 Neylon was a senior scientist at the ISIS neutron source of the Science and Technology Facilities Council. From 2012 to 2015 they served as director of advocacy at the Public Library of Science. They joined The Centre for Culture and Technology (CCAT) at Curtin University in 2015 as Professor of Research Communications. Neylon is an original drafter of the Panton Principles and opposed the Research Works Act and advocates for governmental encouragement for researchers to use open ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Peter Murray-Rust
Peter Murray-Rust (born 1941) is a chemist currently working at the University of Cambridge. As well as his work in chemistry, Murray-Rust is also known for his support of open access and open data. Education He was educated at Bootham School and Balliol College, Oxford. After obtaining a Doctor of Philosophy with a thesis entitled A structural investigation of some compounds showing charge-transfer properties'' he became lecturer in chemistry at the (new) University of Stirling and was first warden of Andrew Stewart Hall of Residence. In 1982, he moved to Glaxo Group Research at Greenford to head Molecular Graphics, Computational Chemistry and later protein structure determination. He was Professor of Pharmacy in the University of Nottingham from 1996–2000, setting up the Virtual School of Molecular Sciences. He is now Reader Emeritus in Molecular Informatics at the University of Cambridge and Senior Research Fellow Emeritus of Churchill College, Cambridge. Research His rese ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Free Software
Free software or libre software is computer software distributed under terms that allow users to run the software for any purpose as well as to study, change, and distribute it and any adapted versions. Free software is a matter of liberty, not price; all users are legally free to do what they want with their copies of a free software (including profiting from them) regardless of how much is paid to obtain the program.Selling Free Software (gnu.org) Computer programs are deemed "free" if they give end-users (not just the developer) ultimate control over the software and, subsequently, over their devices. The right to study and modify a computer program entails that |
Free Chemistry Software
Free may refer to: Concept * Freedom, having the ability to do something, without having to obey anyone/anything * Freethought, a position that beliefs should be formed only on the basis of logic, reason, and empiricism * Emancipate, to procure political rights, as for a disenfranchised group * Free will, control exercised by rational agents over their actions and decisions * Free of charge, also known as gratis. See Gratis vs libre. Computing * Free (programming), a function that releases dynamically allocated memory for reuse * Free format, a file format which can be used without restrictions * Free software, software usable and distributable with few restrictions and no payment * Freeware, a broader class of software available at no cost Mathematics * Free object ** Free abelian group ** Free algebra ** Free group ** Free module ** Free semigroup * Free variable People * Free (surname) * Free (rapper) (born 1968), or Free Marie, American rapper and media personali ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cheminformatics
Cheminformatics (also known as chemoinformatics) refers to use of physical chemistry theory with computer and information science techniques—so called "''in silico''" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields. Such ''in silico'' techniques are used, for example, by pharmaceutical companies and in academic settings to aid and inform the process of drug discovery, for instance in the design of well-defined combinatorial libraries of synthetic compounds, or to assist in structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied. History Cheminformatics has been an active field in various guises since the 1970s and earlier, with activity in academic departments and commercial pharmaceutical research and dev ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Antony John Williams
Antony John Williams is a British chemist and expert in the fields of both nuclear magnetic resonance (NMR) spectroscopy and cheminformatics at the United States Environmental Protection Agency. He is the founder of the ChemSpider website that was purchased by the Royal Society of Chemistry in May 2009. He is a science blogger and an author. Early life and education Antony Williams was born in St Asaph, Wales, June 1964 to Ernest Edward Williams, owner of a building contracting firm, and Eirlys Elizabeth Williams. He has one older sister, Rae. He grew up in a small village near Caerwys. Williams attended Primary School in both Holywell and Nannerch until 1975. From the age of eleven, he attended Alun School where he received A-levels in mathematics, geography, and chemistry. Williams earned his Bachelor of Science in chemistry from the University of Liverpool, in 1985, writing an undergraduate dissertation on "Spectroscopic Studies of Vitamin E Related Systems" where he app ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Environmental Molecular Sciences Laboratory
The Environmental Molecular Sciences Laboratory (EMSL, pronounced em-zul) is a Department of Energy, Office of Science facility at Pacific Northwest National Laboratory in Richland, Washington, United States. Research EMSL scientists and collaborators perform fundamental research that focuses on the biological, biogeochemical, and physical principles to predict processes occurring at the molecular and genomics-controlled smallest scales to the environmental Earth system changes at the largest scales. The Functional and Systems Biology Science Area focuses on understanding enzymes and biochemical pathways that connect protein structures and functions to phenotypic responses and interactions within cells, among cells in communities, and between cellular membrane surfaces and their environment for microbes and plants. The Environmental Transformations and Interactions Science Area focuses on the mechanistic and predictive understanding of the environmental (physiochemical, hydrologi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Henry Rzepa
Henry Stephen Rzepa (born 1950) is a chemist and Emeritus Professor of Computational chemistry at Imperial College London. Education Rzepa was born in London in 1950, was educated at Wandsworth Comprehensive School, and then entered the chemistry department at Imperial College London where he graduated in 1971. He stayed to do a Ph.D. on the physical organic chemistry of indoles supervised by Brian Challis. Career and research After spending three years doing postdoctoral research at the University of Texas at Austin, Texas with Michael Dewar in the then emerging field of computational chemistry, he returned to Imperial College after being appointed a lecturer. He was one of the first to be appointed in the UK in the emerging subject of computational organic chemistry. he is Emeritus Professor of Computational Chemistry. His research interests directed towards combining different types of chemical information tools for solving structural, mechanistic and stereochemi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Jean-Claude Bradley
Jean-Claude Bradley was a chemist who actively promoted Open Science in chemistry, including at the White House, for which he was awarded the Blue Obelisk award in 2007. He coined the term "Open Notebook science". He died in May 2014. A memorial symposium was held July 14, 2014 at Cambridge University, UK. One outcome of his Open Notebook work is the collection of physicochemical properties of organic compounds he was studying. All of this data he made available as Open data under the CCZero license. For example, in 2009 Bradley et al. published their work on making solubility data of organic compounds available as Open data. Later, the melting point data set he collaborated on with Andrew Lang and Antony Williams was published with Figshare. Both data sets were also made available as books via the Lulu.com Lulu Press, Inc., doing business under trade name Lulu, is an online print-on-demand, self-publishing, and distribution platform. By 2014, it had issued approximately tw ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Christoph Steinbeck
Christoph Steinbeck (born 1966 in Neuwied) is a German chemist and has a professorship for analytical chemistry, cheminformatics and chemometrics at the Friedrich-Schiller-Universität Jena in Thuringia, Germany. Education Steinbeck received his PhD from the University of Bonn in 1995 for work on LUCY, a software program for structural elucidation from nuclear magnetic resonance (NMR) correlation experiments. In 2003 he received his habilitation. Research Steinbeck's research interests have involved the elucidation of chemical structures of metabolites. He was one of the first chemists to develop open source tools for cheminformatics. He initiated JChemPaint, was founder of the Chemistry Development Kit, and is responsible for leading the team working on Chemical Entities of Biological Interest (ChEBI). He headed the Cheminformatics and Metabolomics group at the European Molecular Biology Laboratory-European Bioinformatics Institute in Cambridge, United Kingdom from 2008 to 201 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
