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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.
A molecular model is a physical model of an atomistic system that represents molecules and their processes. They play an important role in understanding chemistry and generating and testing hypotheses .
Hofmann's methane model. August Wilhelm von Hofmann was apparently the first to introduce molecular models into organic chemistry, following August Kekule's introduction of the theory of chemical structure in 1858, and Alexander Crum Brown's introduction of printed structural formulas in 1861.
A major obstacle was the poor definition of atomic charges in molecular models, especially for inorganic compounds, due to reliance on quantum chemistry calculations and partitioning methods that may be suitable for field-based but not for point-based charge distributions necessary in force fields.
Molecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths , bond angles , torsional angles and any other geometrical parameters that determine the position of each atom.
Hofmann's 1865 ball-and-stick model of methane (CH 4). Later discoveries disproved this geometry. In 1865, German chemist August Wilhelm von Hofmann was the first to make ball-and-stick molecular models. He used such models in lecture at the Royal Institution of Great Britain. Specialist companies manufacture kits and models to order.
General What links here; Related changes; ... Mathematical chemistry (35 P) Molecular modelling software (2 C, ... Molecular model;
In 1865, German chemist August Wilhelm von Hofmann was the first to make stick-and-ball molecular models, which he used in lecture at the Royal Institution of Great Britain, such as methane shown below: Hofmann's 1865 stick-and-ball model of methane CH 4.
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