molecular mechanics


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molecular mechanics

[mə′lek·yə·lər mi′kan·iks]
(physical chemistry)
An empirical method of calculating the dynamics of molecules, in which bonds between atoms are represented by springs obeying Hooke's law, and additional terms representing bond angle bending, torsional interactions, and van der Waals-type interactions are included. Also known as force-field method.
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References in periodicals archive ?
This decomposition is only for the contribution of molecular mechanics and solvation energy, does not include the contribution of entropy.
Gohlke, "Free energy calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area method," Molecular Informatics, vol.
Simulation of DNA Bases in Water: Comparison of the Monte Carlo Algorithm with Molecular Mechanics Force Fields.
Kollman, "Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models," Journal of Medicinal Chemistry, vol.
Rastgoo, "Investigation of elastic and buckling properties of carbon nanocones using molecular mechanics approach," Computational Materials Science, vol.
The properties of CNTs can be simulated by molecular dynamics (MD) [3], molecular mechanics (MM) [4], and other approximation methods [5, 6].
Consequently, they could apply the molecular mechanics theory directly due to the modeling of atomic bonds, applying physical variables such as bond stretching.
Herzig discussed in detail the molecular movement, historical aspects, muscle functions, excitation contraction coupling, insect flight muscle, molecular mechanics and engetics.
Richards, "An efficient newton-like method for molecular mechanics energy minimization of large molecules," Journal of Computational Chemistry, vol.
But they still know little about the molecular mechanics that make communication so specific to a species, Wanner said.
This method contains his theory based on molecular mechanics, without taking into account the effect of electronic density between the atoms of the molecule.
Initial geometry optimization of each molecule was carried out using molecular mechanics by the MM2 force field [16].

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