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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.
Beever's ball and stick model of ruby (Cr-doped corundum) made with acrylic balls and stainless steel rods. However, most molecules require holes at other angles and specialist companies manufacture kits and bespoke models. Besides tetrahedral, trigonal and octahedral holes, there were all-purpose balls with 24 holes. These models allowed ...
High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes Yes No No No No Helix, loop, and side chain optimizing, fast energy minimizing Proprietary: PLOP wiki ...
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.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
A plastic ball-and-stick model of proline. In chemistry, the ball-and-stick model is a molecular model of a chemical substance which displays both the three-dimensional position of the atoms and the bonds between them. [1] The atoms are typically represented by spheres, connected by rods which represent the bonds.
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