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Molecular Modelling | Open Access Journals
Molecular Biology: Open Access

Molecular Biology: Open Access

ISSN: 2168-9547

Open Access
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Molecular Modelling

Molecular modelling is a collection of (computer based) techniques for deriving, representing and manipulating the structures and reactions of molecules, and those properties that are dependent on these three dimensional structures. Considering solute/solvent systems, there are three main categories for molecular modeling: implicit methods, integral equations and classical density functional theory, and explicit methods. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.

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