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Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. [2]
Predicting organic crystal structures is important in academic and industrial science, particularly for pharmaceuticals and pigments, where understanding polymorphism is beneficial. [8] The crystal structures of molecular substances, particularly organic compounds, are very hard to predict and rank in order of stability.
One of the first historical QSAR applications was to predict boiling points. [47] It is well known for instance that within a particular family of chemical compounds, especially of organic chemistry, that there are strong correlations between structure and observed properties.
The concept of chemical similarity can be expanded to consider chemical similarity network theory, where descriptive network properties and graph theory can be applied to analyze large chemical space, estimate chemical diversity and predict drug target. Recently, 3D chemical similarity networks based on 3D ligand conformation have also been ...
Structure-based virtual screening approach includes different computational techniques that consider the structure of the receptor that is the molecular target of the investigated active ligands. Some of these techniques include molecular docking, structure-based pharmacophore prediction, and molecular dynamics simulations.
To predict the structure of an arachno cluster, the closo polyhedron with n + 2 vertices is used as the starting point, and the n + 1 vertex nido complex is generated by following the rule above; a second vertex adjacent to the first is removed if the cluster is composed of mostly small atoms, a second vertex not adjacent to the first is ...
Relativistic effects on the electron orbitals of superheavy elements is predicted to influence the molecular geometry of some compounds. For instance, the 6d 5/2 electrons in nihonium play an unexpectedly strong role in bonding, so NhF 3 should assume a T-shaped geometry, instead of a trigonal planar geometry like its lighter congener BF 3 . [ 38 ]
In chemistry, molecular symmetry describes the symmetry present in molecules and the classification of these molecules according to their symmetry. Molecular symmetry is a fundamental concept in chemistry, as it can be used to predict or explain many of a molecule's chemical properties , such as whether or not it has a dipole moment , as well ...