COMMISSION ON BIOPHYSICAL CHEMISTRY (I.7)
Number: 170/10/97
Title: Recommendations for Reporting the Results
of Computations in Biophysical Chemistry
Coordinator(s): T.
Stouch
Remarks: The project will be carried out in
collaboration with Commission I.5. Prof. J. E. Boggs of the Subcommittee
on Theoretical Chem. will be collaborating with the working party
set up by Dr. Stouch.
Completion Date: Project abandoned
Objective:
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.
Progress:
Project abandoned
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.
Last Update: 6 june 2000
Page last modified 6 June 2000.
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