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Acta Crystallogr D Biol Crystallogr. 2015 Jan 1;71(Pt 1):162-72. doi: 10.1107/S1399004714026777. Epub 2015 Jan 1.

In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation.

Author information

1
The Edinburgh Parallel Computing Centre, The University of Edinburgh, Edinburgh EH9 3JZ, Scotland.
2
School of Mathematics, University of Leeds, Leeds LS2 9JT, England.
3
School of Physics and Astronomy, University of Leeds, Leeds LS2 9JT, England.
4
Faculty of Natural and Environmental Sciences, University of Southampton, Southampton SO17 1BJ, England.
5
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
6
Centre for Computational Chemistry, University of Bristol, Bristol BS8 1TS, England.
7
Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, England.

Abstract

Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational.

KEYWORDS:

biomolecular simulation; computational techniques

PMID:
25615870
PMCID:
PMC4304696
DOI:
10.1107/S1399004714026777
[Indexed for MEDLINE]
Free PMC Article

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