Project Details:

Recommendations for Reporting the Results of Computations in Biophysical Chemistry

The feasibility study conducted by Dr. Stouch has led to the following conclusions: there seems to be an essentially complete consensus for the need for a set of guidelines for the presentation of the results from computational chemistry. The aim of the new project is to develop a consensus within the scientific community on recommendations regarding the appropriate and essential information in the field of computation in biophysical chemistry. The computations to be considered include atomic-level calculations, e.g. on proteins, DNA, biological membranes, carbohydrates and other biomolecules, utilizing empirical potential energy functions (energy minimization, molecular dynamics simulations, Monte Carlo simulations, continuum electrostatics). The resulting guidelines would be the minimum necessary to assure that an expert could adequately evaluate the results and conclusions of the study. Further, the guidelines should be sufficient to allow an expert to duplicate the study with minimal information and/or data made available by the authors.

A third draft of these recommendations was discussed in detail at the GA in Geneva. Based on this discusssion the coordinators will write the first draft of the final document by the end of 1997.

Project abandoned