Molecular modeling encompasses theoretical methods and computational techniques to study the behavior and the properties of molecular systems. Specifically, the techniques employed in the fields of computational chemistry, computational biology, nanotechnology, and material science vary in complexity, and theoretical observations depend on the system type and the system size being investigated.

We are interested in putting together a collection of significant papers on molecular modeling, including original contributions aiming at developing and applying simulation methodologies in biology and biochemistry, chemistry, nanomaterials, medicine, bionanotechnology, and surface science. Potential topics include, but are not limited to:

• Protein folding and protein misfolding
• Computer-aided and rational drug design
• Receptor modeling, docking, and scoring
• Protein-protein and protein-ligand interactions; modeling of nanomaterials, surfactants, polymers, self-assembly, supramolecular chemistry, membranes, biopolymers (DNA, RNA)
• Modeling of reaction mechanisms and enzyme catalysis

This special issue reports novel methods and/or applications in quantum electronic structure, quantum mechanics (QM), molecular mechanics (MM), statistical mechanics and Monte Carlo simulations, density functional theory, solvation models, QM/MM calculations, ab initio calculations, metadynamics simulations, and molecular dynamics simulations in gas and liquid phases of biomolecular systems.

Manuscripts must satisfy the criteria of novelty, quality, and current interest. It should be connected to present or future experiments. Studies of routine character and minor extensions of previous work will not be considered for publication.

Before submission authors should carefully read over the journal's Author Guidelines, which are located at http://www.hindawi.com/journals/chem/guidelines/. Prospective authors should submit an electronic copy of their complete manuscript through the journal Manuscript Tracking System at http://mts.hindawi.com/submit/journals/chem/theoretical.chemistry/mm/ according to the following timetable: