The University of Southampton
University of Southampton Institutional Repository

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

In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation
In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation
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.
biomolecular simulation, computational techniques
0907-4449
162-172
Gray, Alan
8286359e-77e1-4884-b506-0be1d2003e47
Harlen, Oliver G.
40b95003-4031-4ea9-8c46-3185a0c9abaf
Harris, Sarah A.
aa623784-4766-4cba-a26d-330ec1cf453d
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394
Leung, Yuk Ming
20384feb-566e-4022-946e-2540053fb000
Lonsdale, Richard
207bed0b-d875-49c5-bbc3-cb4ab6ba2e40
Mulholland, Adrian J.
31c4d9a5-7333-4829-8bbe-4bf69adf2aaa
Pearson, Arwen R.
701586aa-46d1-4068-b0bf-38eacdd5d61f
Read, Daniel J.
f64fba68-75e4-4035-9c8e-bc282bb987b3
Richardson, Robin A.
7c3a99b8-0331-4178-a930-86fcfdad2b3f
Gray, Alan
8286359e-77e1-4884-b506-0be1d2003e47
Harlen, Oliver G.
40b95003-4031-4ea9-8c46-3185a0c9abaf
Harris, Sarah A.
aa623784-4766-4cba-a26d-330ec1cf453d
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394
Leung, Yuk Ming
20384feb-566e-4022-946e-2540053fb000
Lonsdale, Richard
207bed0b-d875-49c5-bbc3-cb4ab6ba2e40
Mulholland, Adrian J.
31c4d9a5-7333-4829-8bbe-4bf69adf2aaa
Pearson, Arwen R.
701586aa-46d1-4068-b0bf-38eacdd5d61f
Read, Daniel J.
f64fba68-75e4-4035-9c8e-bc282bb987b3
Richardson, Robin A.
7c3a99b8-0331-4178-a930-86fcfdad2b3f

Gray, Alan, Harlen, Oliver G., Harris, Sarah A., Khalid, Syma, Leung, Yuk Ming, Lonsdale, Richard, Mulholland, Adrian J., Pearson, Arwen R., Read, Daniel J. and Richardson, Robin A. (2015) In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation. Acta Crystallographica Section D: Biological Crystallography, 71 (1), 162-172. (doi:10.1107/S1399004714026777). (PMID:25615870)

Record type: Article

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.

Full text not available from this repository.

More information

Published date: 1 January 2015
Keywords: biomolecular simulation, computational techniques
Organisations: Chemistry, Faculty of Natural and Environmental Sciences, Computational Systems Chemistry

Identifiers

Local EPrints ID: 374224
URI: http://eprints.soton.ac.uk/id/eprint/374224
ISSN: 0907-4449
PURE UUID: 49198ebb-8791-48b2-b826-ffc1733f6b79
ORCID for Syma Khalid: ORCID iD orcid.org/0000-0002-3694-5044

Catalogue record

Date deposited: 03 Mar 2015 12:30
Last modified: 20 Jul 2019 00:51

Export record

Altmetrics

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×