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

The current computational techniques available for biomolecular simulation are described, and the successes and limitations of each with reference to the experimental biophysical methods that they complement are presented. 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.
Authors:
 [1] ;  [2] ;  [2] ;  [3] ; ;  [4] ;  [5] ;  [6] ;  [7] ;  [2] ;  [6] ; ;  [2] ;  [3]
  1. The University of Edinburgh, Edinburgh EH9 3JZ, Scotland (United Kingdom)
  2. University of Leeds, Leeds LS2 9JT (United Kingdom)
  3. (United Kingdom)
  4. University of Southampton, Southampton SO17 1BJ (United Kingdom)
  5. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)
  6. (Germany)
  7. University of Bristol, Bristol BS8 1TS (United Kingdom)
Publication Date:
OSTI Identifier:
22347707
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section D: Biological Crystallography; Journal Volume: 71; Journal Issue: Pt 1; Other Information: PMCID: PMC4304696; PMID: 25615870; PUBLISHER-ID: ba5225; OAI: oai:pubmedcentral.nih.gov:4304696; Copyright (c) Gray et al. 2015; This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
Denmark
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ACCURACY; ATOMS; COMPUTERIZED SIMULATION; CURRENTS; PROBES