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List of software for Monte Carlo molecular modeling; Comparison of software for molecular mechanics modeling; Molecular design software; Molecule editor; Molecular modeling on GPUs; List of software for nanostructures modeling; Semi-empirical quantum chemistry method; Computational chemical methods in solid-state physics, with periodic boundary ...
Octopus is a software package for performing Kohn–Sham density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. [ 1 ] Octopus employs pseudopotentials and real-space numerical grids to propagate the Kohn–Sham orbitals in real time under the influence of time-varying electromagnetic fields.
Agile software development methods recommend the use of Planning Poker for estimating the size of user stories and developing release and iteration plans. [ 1 ] The method was first defined and named by James Grenning in 2002 [ 2 ] and later popularized by Mike Cohn in the book Agile Estimating and Planning , [ 3 ] whose company trade marked ...
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
Constituent amino-acids can be analyzed to predict secondary, tertiary and quaternary protein structure. This list of protein structure prediction software summarizes notable used software tools in protein structure prediction, including homology modeling, protein threading, ab initio methods, secondary structure prediction, and transmembrane helix and signal peptide prediction.
Alistair Cockburn (/ ˈ æ l ɪ s t ər ˈ k oʊ b ər n / AL-ist-ər KOH-bərn) is an American computer scientist, known as one of the initiators of the agile movement in software development. He cosigned (with 16 others) [1] the Manifesto for Agile Software Development. [2]
This list of protein subcellular localisation prediction tools includes software, databases, and web services that are used for protein subcellular localization prediction. Some tools are included that are commonly used to infer location through predicted structural properties, such as signal peptide or transmembrane helices , and these tools ...
The software fails as a function of operating time as opposed to calendar time. Over 225 models have been developed since early 1970s, however, several of them have similar if not identical assumptions. The models have two basic types - prediction modeling and estimation modeling. 1.0 Overview of Software Reliability Prediction Models