Introduction to StarDrop 6.5, data visualisation, WhichP450, R-group clipping, library enumeration, Nova, images
Optibrium is pleased to announce the launch of StarDrop 6.5. This release introduces WhichP450, for predicting which human Cytochrome P450 enzymes are the major metabolising isoforms for a novel compound. StarDrop also comes with new and enhanced data visualisation environment enabling you to create publication-quality graphics in just a few clicks.
Bengaluru: June 20, 2018 at 07:07PM
From communication and information processing, to transport and medicine, to energy conversion and storage, materials provide the critical properties that govern applications and efficiency. Hence, the optimization and development of materials opens extraordinary opportunities. Many factors must be....
Atomistic Simulations as a Driver of Industrial Innovation Attend this free webinar to: Please register for June 21 from 11.30am to 12.30pm web session. -See how atomistic simulation complements analytical methods -Learn about the added-value of atomistic modeling in an industrial context -Gain insight into the broad capabilities of the MedeA® software environment -Work with Materials Design® in solving industrial problems
Bengaluru: June 20, 2018 at 06:56PM
Database of Zeolite Structures This database provides structural information on all of the Zeolite Framework Types that have been approved by the Structure Commission of the International Zeolite Association (IZA-SC). #Zeolite #Catalysis #Oil #Material #Science #Computational #Frameworks
Bengaluru: June 05, 2018 at 11:43PM
Computational Chemistry Comparison and Benchmark DataBase Experimental and computed (quantum mechanics) thermochemical data for a selected set of 1899 gas-phase atoms and small molecules. Tools for comparing experimental and computational ideal-gas thermochemical properties. Vibrational Frequencies, Rotational Constants, Electric Dipole, Electric Quadrupole, Polarizabilities Molecules in the CCCBDB mostly have the following constraints: >Well-established experimental heat of formation. >Atoms with atomic number less than 36 (Krypton) with only a few transition metals. >Less than nine heavy atoms and twenty or fewer total atoms. #Computational #Chemistry #Database #Crystal #Material #Science #India
Bengaluru: June 05, 2018 at 11:42PM
This site is an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The database is maintaine...
An interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada, and financed by the National Science Foundation. #Crystal #Minerals #Material #Science #India #Databases
Bengaluru: June 05, 2018 at 11:40PM
As you know Enamine and BioSolveIT joined forces to build the world's largest space of available compounds. In January 2018 we published the first version and packaged it with an ultra-fast search engine as well as with the most convenient UI called REAL Space Navigator. We also stated that the 650....
Free Webinar on REAL Space: 3,794,923,591 molecules available on demand on June 4th at multiple timings....
Bengaluru: May 30, 2018 at 11:20PM
NOMAD copes with the increasing demand and requirement of storing scientific data and making them available for longer periods. This rule of good scientific practice is set by many funding agencies worldwide. NOMAD keeps scientific data for at least 10 years for free. NOMAD also facilitates research groups to share and exchange their results, inside a single group or between two or more, and to recall what was actually done some years ago. Currently, the NOMAD Repository contains 50,411,594 open access total-energy calculations.
MedeA calculated data could be uploaded to NOMAD #VASP #DFT
Bengaluru: May 29, 2018 at 11:27PM