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Modelling is an essential and inseparable part of many scientific disciplines, each of which has its own ideas about specific types of modelling. [1] [2] The following was said by John von Neumann. [3]... the sciences do not try to explain, they hardly even try to interpret, they mainly make models.
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.
The construction of physical models is often a creative act, and many bespoke examples have been carefully created in the workshops of science departments. There is a very wide range of approaches to physical modeling, including ball-and-stick models available for purchase commercially, to molecular models created using 3D printers. The main ...
Modelling biological systems is a significant task of systems biology and mathematical biology. [a] Computational systems biology [b] [1] aims to develop and use efficient algorithms, data structures, visualization and communication tools with the goal of computer modelling of biological systems.
Microscale models form a broad class of computational models that simulate fine-scale details, in contrast with macroscale models, which amalgamate details into select categories. [ 2 ] [ 3 ] Microscale and macroscale models can be used together to understand different aspects of the same problem.
A computational model uses computer programs to simulate and study complex systems [1] using an algorithmic or mechanistic approach and is widely used in a diverse range of fields spanning from physics, [2] engineering, [3] chemistry [4] and biology [5] to economics, psychology, cognitive science and computer science.
Other examples include a 1-billion-atom model of material deformation; [3] a 2.64-million-atom model of the complex protein-producing organelle of all living organisms, the ribosome, in 2005; [4] a complete simulation of the life cycle of Mycoplasma genitalium in 2012; and the Blue Brain project at EPFL (Switzerland), begun in May 2005 to ...
Computational chemistry is not an exact description of real-life chemistry, as the mathematical and physical models of nature can only provide an approximation. However, the majority of chemical phenomena can be described to a certain degree in a qualitative or approximate quantitative computational scheme.