Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Potential Energy Surface Based on QM Methods

In combined QM/MM potentials, the system is divided into a QM region and an MM region. The QM region typically includes atoms that are directly involved in the chemical step and they are treated explicitly by a quantum mechanical electronic structure method. The MM region consists of the rest of the system and is approximated by an MM force field. The QM/MM potential is given by  [Pg.83]

Equation (4-5) can be directly utilized in statistical mechanical Monte Carlo and molecular dynamics simulations by choosing an appropriate QM model, balancing computational efficiency and accuracy, and MM force fields for biomacromolecules and the solvent water. Our group has extensively explored various QM/MM methods using different quantum models, ranging from semiempirical methods to ab initio molecular orbital and valence bond theories to density functional theory, applied to a wide range of applications in chemistry and biology. Some of these studies have been discussed before and they are not emphasized in this article. We focus on developments that have not been often discussed. [Pg.83]

Equation (4-6) is especially useful in that the total energy of a hybrid QM and MM system is separated into two independent terms - the gas-phase energy and [Pg.83]


See other pages where Potential Energy Surface Based on QM Methods is mentioned: [Pg.82]   


SEARCH



Base surface

Energy methods

Potential energy surfaces methods

Surface method

Surface potential method

© 2024 chempedia.info