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Scientific Articles On Molecular Modeling | Open Access Journals
Molecular and Genetic Medicine

Molecular and Genetic Medicine

ISSN: 1747-0862

Open Access
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Scientific Articles On Molecular Modeling

Molecular modelling covers a good sort of theoretical and computational methods want to represent the structure of molecules, ions and/or particles. They can be classified—according to the length and duration of the modeling matter—from electronic to continuous levels. Thus, so as to present the most idea of every class of methods available in chemical engineering field, this work comprehends three methods: Poisson Boltzmann equation, classical density functional theory, and molecular dynamics simulation. Finally, scale integration is presented as a technique for efficient modeling and simulation.  Molecular dynamics (MD), Monte-Carlo and geometry optimisation are the foremost commonly used simulation techniques (Cygan and Kubicki 2001). The major limitations of MM simulations are associated with the system size and therefore the duration which may be addressed within the modelling. A small system size limits the simulation to comparatively high solute concentrations. The computational costs of the simulations are often a trade-off between accuracy and efficiency. With the arrival of massively parallel computers, a full quantum-mechanical calculation supported density functional theory (Kohn and Sham 1965) has become feasible for systems of several hundreds to thousands of atoms. Molecular modeling may be a tool which helps within the generation, manipulation or representation of three-dimensional structures of molecule and associated physico chemical properties also. it involves use of computerized techniques supported theoretical chemistry methods and experimental data to predict molecular and biological properties. Molecular modeling helps to research, interpret and discovery of latest phenomena.

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Citations: 3919

Molecular and Genetic Medicine received 3919 citations as per Google Scholar report

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