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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 ...
Molecular models are useful in the design of structures for DNA nanotechnology. Here, individual DNA tiles (model at left) self-assemble into a highly ordered DNA 2D-nanogrid (AFM image at right). There are various uses of DNA molecular modeling in Genomics and Biotechnology research applications, from DNA repair to PCR and DNA nanostructures.
Models can be composed of different units (models at finer granularity) linked to achieving a specific goal; for this reason they can be also called modeling solutions. More generally, modeling and simulation is a key enabler for systems engineering activities as the system representation in a computer readable (and possibly executable) model ...
The mathematical models that describe chemical reaction kinetics provide chemists and chemical engineers with tools to better understand and describe chemical processes such as food decomposition, microorganism growth, stratospheric ozone decomposition, and the chemistry of biological systems. These models can also be used in the design or ...
Coarse-grained models are widely used for molecular modeling of biomolecules [1] [2] at various granularity levels. A wide range of coarse-grained models have been proposed. They are usually dedicated to computational modeling of specific molecules: proteins, [ 1 ] [ 2 ] nucleic acids, [ 3 ] [ 4 ] lipid membranes, [ 2 ] [ 5 ] carbohydrates [ 6 ...
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.