Journal of Molecular Modeling - New Abstract Requirements

The Journal of Molecular Modeling now requires a structured abstract with two subheadings, one to define the chemical, materials, medicinal or biological context and the results obtained and one to summarize the computational and/or theoretical techniques and the software used:

Context:

The Context section explains why the work was done and its relevance to the chemical, biological, medicinal or materials science question investigated. The results of the work are also summarized in the Context Abstract. For method-development manuscripts, the Context Abstract should describe the reasons for the development of the method/software reported and its advantage over existing methods.

Methods:

The Methods section describes the computational techniques and software used. For ab initio and DFT calculations, the level of calculation and the basis set(s) should be given; for semiempirical molecular-orbital calculations the Hamiltonian. For classical simulations, the force field and, if appropriate, enhanced-sampling or steered molecular-dynamics techniques should be given. For virtual screening applications, the generation of descriptors and the interpolation technique should be defined. In all cases, all software used should be given.

In the Methods section, standard acronyms for basis sets, functionals, calculation levels, semiempirical Hamiltonians etc. may be used without further definition.

No references should be given in the Abstract but computational techniques and software must be fully referenced in the manuscript itself.