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Description

An international, multidisciplinary, academic journal, Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation (including informatics, theoretical and experimental work), with a special focus on the use simulation methodologies from biology and biochemistry, chemistry, chemical engineering, materials and nanomaterials, medicine, physics and information science. 

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Molecular Simulation publishes 15 times per year.

Table of Contents

Partial Titles List from Molecular Simulation (August 2006)

• Theoretical investigation of the electronic coupling element in bis-ruthenium porphyrin dimers
• Guest editorial: Electron transfer
• Charge transport along phenylenevinylene molecular wires
• Charge dynamics through pi-stacked arrays of conjugated molecules: effect of dynamic disorder in different transport/transfer regimes
• Chemically driven electron tunnelling pumps
• Temperature dependence of the inelastic electron tunneling
• Protein dynamics control of electron transfer in reaction centers from Rps. viridis
• Conductance in Coulomb blockaded molecules—fingerprints of wave-particle duality?
• Effects of molecular motion on charge transfer/transport through DNA duplexes with and without base pair mismatch
• Theory of ultrafast photoinduced heterogeneous electron transfer

Features

Molecular Simulation exists to bring together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology and biochemistry, chemistry, chemical engineering, materials and nanomaterials, medicine, physics and information science. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.

Molecular Simulation is of interest to all researchers using or developing simulation methods (for example those based on statistical mechanics) and to those experimentalists, theorists and information scientists who wish to use simulation data or address a simulation audience.

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