Computational Chemistry

2.0 Molecular Modelling Studies

Molecular modelling studies should be subject to the same rigorous scientific standard required of other types of experiment, such that objective evaluation by independent investigators is possible. Authors should therefore provide sufficient details of any computationally assisted modelling results they report that might assist in any such evaluation. This information should include:

• A precise description of any computer software used, including any version or revision numbers, the type of computer used and a reference to a source for the program or a published definition of the algorithm used.
• A concise indication in a 'Computational Details Section' or a footnote of standard options involved such as basis sets, SCF methods, electronic states, parameter sets, charge distribution schemes, symmetry, geometry optimisation methods, convergence criteria, cut-offs, time constants, etc. More explicit details of any non-standard use of e.g. basis sets, force-field parameters, algorithmic options, etc. should be particularly provided.
• Key stationary points in a potential surface which are essential to conclusions discussed in the text should be accurately characterised by reporting e.g. the calculated energy and important geometrical parameters. Authors are encouraged to provide more complete information such as atom types, molecular coordinates and connectivity data if available for these points in the form of supplementary tables, or preferably in computer-readable form as e.g. program input data sets or archive files.  

Further details of proposed guidelines in molecular modelling are to be found in P. Gund, D. C. Barry, J. M. Blaney and N. C. Cohen, J. Med. Chem., 1988, 31, 2230.