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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Simulation of DNA Bases in Water:Comparison of the Monte Carlo Algorithm with Molecular Mechanics Force Fields.
A molecular mechanics based finite element model for strength prediction of single wall carbon nanotubes.
From the above molecular mechanics model, the closed-form solution of the in-plane stiffness ([Y.
To take the next step and monitor the chemical events is, unfortunately, not possible with molecular mechanics methods; to do so requires a more accurate description of the quantum mechanical processes involved in the reaction.
Molecular dynamics (MD) calculations were performed in order to check the results obtained using the molecular mechanics approach given on small molecules.
HyperChem incorporates four molecular mechanics force fields: MM+, AMBER, BIO+, and OPLS, and several semi-empirical molecular orbital methods (CNDO, INDO, MINDO, AM1, PM3, MDDO, and ZINDO/x).
Boyd is perhaps best known for his pioneering efforts in the application of computers to calculations of the molecular mechanics of polymer chain conformational energies.
Chapter 3 Conformational Analysis and Molecular Mechanics.
The first comprehensive exploration, discovering and optimizing drugs (Small-Molecule Drug Discovery Suite) with the ligand-receptor and covalent docking, general modeling tools (basic quantum-chemical calculations, molecular mechanics calculations, molecular dynamics), a complete set of tools for preparation and analysis structures of biomolecules and visualization tools;
And we know exactly the molecular mechanics of what happens in the cells.
Codding uses molecular mechanics, molecular graphics and other computational chemistry approaches to develop receptor site models to aid the development of effective biological agents.
Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations

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