Gourt > Science > Chemistry > Nuclear Magnetic Resonance > Software > Structure Calculation Software
Computer software (or simply software) is the programs and procedures that enable a computer to perform a specific task, as opposed to the physical components of the system (hardware). This includes application software such as a word processor, which enables a user to perform a task, and system software such as an operating system, which enables other software to run properly, by interfacing with hardware and with other software.
The term "software" was first used in this sense by John W. Tukey in 1957. In computer science and software engineering, computer software is all information processed by computer systems, programs and data. The concept of reading different sequences of instructions into the memory of a device to control computations was invented by Charles Babbage as part of his difference engine. The theory that is the basis for most modern software was first proposed by Alan Turing in his 1935 essay Computable numbers with an application to the Entscheidungsproblem. Hally, Mike (2005:79). Electronic brains/Stories from the dawn of the computer age. British Broadcasting Corporation and Granta Books, London. ISBN 1-86-207663-4.
Relationship to hardware
Computer software is so called in contrast to computer hardware, which encompasses the physical interconnections and devices required to store and execute (or run) the software. In computers, software is loaded into RAM and executed in the central processing unit. At the lowest level, software consists of a machine language specific to an individual processor. A machine language consists of groups of binary values signifying processor instructions (object code), which change the state of the computer from its preceding state. Software is an ordered sequence of instructions for changing the state of the computer hardware in a particular sequence. It is generally written in high-level programming languages that are easier and more efficient for humans to use (closer to natural language) than machine language. High-level languages are compiled or interpreted into machine language object code. Software may also be written in an assembly language, essentially, a mnemonic representation of a machine language using a natural language alphabet. Assembly language must be assembled into object code via an assembler. More on [ Computer software ]
ARIA - Ambiguous Restraints for Iterative Assignment; automated NOE assignment and NMR structure calculation.
DINOSAUR - A free Fortran suite of programs for structure refinement using direct NMR nOe restraints.
GROMOS - Molecular dynamics for the study of biomolecular systems, including the derivation of 3D molecular structure from NMR data.
Meta Description: [ ETH Zuerich ]
LinuxNMR - A guide to use free available programs for the structure elucidation of proteins
MARDIGRAS - is a FORTRAN program for calculating proton-proton distances from cross-peak intensities measured from a 2D NOE experiment.
MORASS - analyzes 2D NMR NOESY data from oligonucleotides and proteins to evaluate cross-relaxation rates from which interproton distances are obtained
Spectrum Research, LLC. - Develops and sells Computer Assisted Structure Eluicidation (CASE) programs to the pharmaceutical, biotech and chemical industries.
SSIA - Simulation of Sterically Induced Alignment Tensor - A program for predicting the magnitude and orientation of a sterically induced alignment tensor
X-PLOR - A free Fortran molecular dynamics package with several NMR refinement options including using nOe data as a potential energy term.
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