eScience papers written or co-authored by members of NIEeS

Environment from the molecular level: an escience test bed project.
MT Dove, M Calleja, J Wakelin, K Trachenko, G Ferlat, P Murray-Rust, NH de Leeuw, Z Du, GD Price, PB Wilson, JP Brodholt, M Alfredsson, A Marmier, RP Tyer, LJ Blanshard, RJ Allan, K Kleese van Dam, IT Todorov, W Smith, VN Alexandrov, GJ Lewis, A Thandavan, SM Hasan.
Proceedings of UK e-Science All Hands Meeting 2003, (EPSRC, ISBN 1-904425-11-9) pp 302–305

Building the eMinerals Minigrid.
RP Tyer, LJ Blanshard, K Kleese van Dam, RJ Allan, AJ Richards and MT Dove.
Proceedings of UK e-Science All Hands Meeting 2003, (EPSRC, ISBN 1-904425-11-9), pp 483–487

Collaborative tools in support of the eMinerals Virtual Organisation.
MT Dove, M Calleja, R Bruin, J Wakelin, M Keegan, S Ballard, G Lewis, SM Hasan, V Alexandrov, RP Tyer, I Todorov, P Wilson, M Alfredsson, GD Price, C Chapman, W Emmerich, S Wells, A Marmier, S Parker, Z Du.
Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 127–134, 2004

CamGrid: Experiences in constructing a university-wide, Condor-based grid at the University of Cambridge.
M Calleja, B Beckles, M Keegan, MA Hayes, A Parker and MT Dove.
Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 173–178, 2004

Science outcomes from the use of Grid tools in the eMinerals project.
S Wells, M Alfredsson, J Bowe, J Brodholt, R Bruin, M Calleja, R Catlow, DJ Cooke, MT Dove,, Z Du, S Kerisit, N de Leeuw, A Marmier, S Parker, GD Price, B Smith, H Spohr, I Todorov, K Trachenko, J Wakelin, K Wright.
Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 240–247, 2004

Environmental Molecular Processes: Management of Simulation Data and Annotation.
L Blanshard, R Tyer, M Calleja, K Kleese, MT Dove.
Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 637–644, 2004

Portal Framework for Computation within the eMinerals Project.
R Tyer, M Calleja, R Bruin, C Chapman, MT Dove, RJ Allan.
Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 660–665, 2004

Grid tool integration within the eMinerals project.
M Calleja, L Blanshard, R Bruin, C Chapman, A Thandavan, R Tyer, P Wilson, V Alexandrov, RJ Allen, J Brodholt, MT Dove, W Emmerich, K Kleese van Dam.
Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 812–817, 2004

JUMBO: An XML infrastructure for eScience.
Y Zhang, P Murray-Rust, MT Dove, RC Glen, HS Rzepa, JA Townsend, S Tyrrell, J Wakelin, EG Willighagen.
Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 930–934, 2004

Discrete-element modelling: methods and applications in the environmental sciences.
K Richards, M Bithell, M Dove and R Hodge.
Philosophical Transactions of the Royal Society of London A, 362, 1797–1816, 2004

The eMinerals minigrid: An infrastructure to support molecular simulation scientists. MT Dove. ERCIM News 59, 48–49, 2004

Collaborative virtual environment for advanced computing.
GJ Lewis, SM Hasan, VN Alexandrov, MT Dove, and M Calleja.
Computing and Informatics 24, 1001-1017, 2004

Grid computing and molecular simulations: the vision of the eMinerals project.
MT Dove and NH de Leeuw.
Molecular Simulations 31, 297–301, 2005

Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid.
M Calleja, R Bruin, MG Tucker, MT Dove, RP Tyer, LJ Blanshard, K Kleese van Dam, RJ Allan, C Chapman, W Emmerich, PB Wilson, JP Brodholt, A Thandavan, VN Alexandrov.
Molecular Simulations 31, 303–313, 2005

The eMinerals collaboratory: tools and experience.
MT Dove, M Calleja, R Bruin, J Wakelin, MG Tucker, GJ Lewis, SM Hasan, VN Alexandrov, M Keegan, S Ballard, RP Tyer, I Todorov, PB Wilson, M Alfredsson, GD Price, C Chapman, W Emmerich, SA Wells, A Marmier, SC Parker, Zhimei Du.
Molecular Simulations 31, 329–337, 2005

A computational study of the effect of Li-K solid solutions on the structures and stabilities of layered silicate materials – an application of the use of Condor pools in molecular simulation.
Z Du, NH de Leeuw, R Grau-Crespo, PB Wilson, JP Brodholt, M Calleja and MT Dove.
Molecular Simulations 31, 339–347, 2005

eScience usability: the eMinerals experience.
MT Dove, TO White, RP Bruin, MG Tucker, M Calleja, E Artacho, P Murray-Rust, RP Tyer, I Todorov, RJ Allan, K Kleese van Dam, W Smith, C Chapman, W Emmerich, A Marmier, SC Parker, GJ Lewis, SM Hasan, A Thandavan, V Alexandrov, M Blanchard, K Wright, CRA Catlow, Z Du, NH de Leeuw, M Alfredsson, GD Price, J Brodholt.
Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 30–37, 2005

Towards Data Integration for Computational Chemistry.
PA Couch, P Sherwood, S Sufi, IT Todorov, RJ Allan, PJ Knowles, RP Bruin, MT Dove and P Murray-Rust.
Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 426–432, 2005

Multicast Application Sharing Tool for the Access Grid Toolkit.
SM Hasan, GJ Lewis, VN Alexandrov, MT Dove, and MG Tucker.
Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 433–440, 2005

eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces.
TO White, RP Bruin, J Wakelin, C Chapman, D Osborn, P Murray-Rust, E Artacho, MT Dove, M Calleja.
Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 773–780, 2005

Condor Birdbath: Web Service interfaces to condor.
C Chapman, C Goonatilake, W Emmerich, M Farrellee, T Tannenbaum, M Livny, M Calleja and M Dove,
Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 737–744, 2005

eMinerals: Science Outcomes enabled by new Grid Tools.
M Alfredsson, E Artacho, M Blanchard, JP Brodholt, CRA Catlow, DJ Cooke, MT Dove, Z Du, NH de Leeuw, A Marmier, SC Parker, GD Price, JMA Pruneda, W Smith, I Todorov, K Trachenko, and K Wright.
Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 788–795, 2005

The eMinerals project: developing the concept of the virtual organisation to support collaborative work on molecular-scale environmental simulations.
MT Dove, E Artacho, TO White, RP Bruin, MG Tucker, P Murray-Rust, RJ Allan, K Kleese van Dam, W Smith, RP Tyer, I Todorov, W Emmerich, C Chapman, SC Parker, A Marmier, V Alexandrov, GJ Lewis, SM Hasan, A Thandavan, K Wright, CRA Catlow, M Blanchard, NH de Leeuw, Z Du, GD Price, J Brodholt, M Alfredsson.
Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 1058–1065, 2005

Building and managing the eMinerals clusters - a case study in grid-enabled cluster operation.
RP Bruin, M Calleja , MG Tucker and MT Dove.
Computers in Science and Engineering 7, 30–37, 2005

DL_POLY_3: science on a grand scale via massively parallelised molecular dynamics simulations.
IT Todorov, W Smith, K Trachenko and MT Dove.
Capability Computing 6, 12–14, 2005

Multicast application sharing tool – Facilitating the eMinerals virtual organisation.
GJ Lewis, SM Hasan, VN Alexandrov, MT Dove and M Calleja.
Lecture Notes in Computer Science 3516, 359–366, 2005

Developing lightweight application execution mechanisms in grids.
L He, MT Dove, M Hayes, P Murray-Rust, M Calleja, X Yang and V Milman.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 201–208, 2006

A lightweight, scriptable, web-based frontend to the SRB.
TOH White, RP Tyer, RP Bruin, MT Dove, and KF Austen.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 209–216, 2006

Survey of major tools and technologies for grid-enabled portal development.
X Yang, MT Dove, M Hayes, M Calleja, L He and P Murray-Rust.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 353–356, 2006

Simple Grid Access using the Business Process Execution Language.
C Chapman, AM Walker, M Calleja, RP Bruin, MT Dove and W Emmerich.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 377–380, 2006

Automatic metadata capture and grid computing.
RP Tyer, PA Couch, K Kleese van Dam, IT Todorov, RP Bruin, TOH White, AM Walker, KF Austen, MT Dove and MO Blanchard.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 381–384, 2006

A virtual research organization enabled by eMinerals minigrid: An integrated study of the transport and immobilisation of arsenic species in the environment.
Z Du, VN Alexandrov, M Alfredsson, E Artacho, KF Austen, ND Bennett, M Blanchard, JP Brodholt, RP Bruin, CRA Catlow, C Chapman, DJ Cooke, TG Cooper, MT Dove, W Emmerich, SM Hasan, S Kerisit, NH de Leeuw, GJ Lewis, A Marmier, SC Parker, GD Price, W Smith, IT Todorov, R Tyer, K Kleese van Dam, AM Walker, TOH White and K Wright.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 481–488, 2006

Application and uses of CML within the eMinerals project.
TOH White, P Murray-Rust, PA Couch, RP Tyer, RP Bruin, IT Todorov, DJ Wilson, MT Dove, KF Austen and SC Parker.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 606–613, 2006

Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies.
KF Austen, TOH White, RP Bruin, MT Dove, E Artacho and RP Tyer.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 645–652, 2006

Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica.
AM Walker, MT Dove, LA Sullivan, K Trachenko, RP Bruin, TOH White, P Murray-Rust, RP Tyer, PA Couch, IT Todorov, W Smith and K Kleese van Dam.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 653–660, 2006

Job submission to grid computing environments.
RP Bruin, TOH White, AM Walker, KF Austen, MT Dove, RP Tyer, PA Couch, IT Todorov and MO Blanchard.
Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 754–761, 2006

Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project.
MT Dove, LA Sullivan, AM Walker, RP Bruin, TOH White, K Trachenko, P Murray-Rust, IT Todorov, RP Tyer, PA Couch, K Kleese van Dam, W Smith.
Molecular Simulation 32, 945–952, 2006

A Grid Enabled Monte Carlo Hyperspectral Synthetic Image Remote Sensing Model (GRID-MCHSIM) for Coastal Water Quality Algorithm.
G Chiang, M Dove, S Ballard, C Bostater, I Frame.
Proceedings of SPIE, 6360, 2006