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The CHARMM molecular dynamics package [4] can read and write a number of standard chemical and biochemical file formats; however, the CARD (coordinate) and PSF (protein structure file) are largely unique to CHARMM. The CARD format is fixed-column-width, resembles the PDB format, and is used exclusively for storing atomic coordinates.
A Pople diagram or Pople's Diagram is a diagram which describes the relationship between various calculation methods in computational chemistry. It was initially introduced in January 1965 by Sir John Pople , KBE FRS , during the Symposium of Atomic and Molecular Quantum Theory in Florida . [ 1 ]
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 hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins. The QM/MM approach was introduced in the 1976 paper of Warshel and Levitt ...
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 .
Download as PDF; Printable version; In other projects ... Avogadro is a molecule editor and visualizer designed for cross-platform use in computational chemistry ...
Molecular orbital theory; Hartree–Fock method Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods Quantum Monte Carlo: Density functional theory; Time-dependent density functional theory Thomas ...
Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, such as a specific bond or lone pair on a specific atom. They can be used to relate molecular orbital calculations to simple bonding theories, and also to speed up post-Hartree–Fock electronic structure calculations by taking ...
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