Publications

Google Scholar profile

2014

  • Digital Data Repositories in Chemistry and Their Integration with Journals and Electronic Notebooks M. J. Harvey, N. J. Mason and H. S. Rzepa, J. Chem. Inf. Model 54 (10), pp 2627-2635 Journal
  • Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods G. Lauro, N. Ferruz, S. Fulle, M. J. Harvey, P. W. Finn, G. De Fabritiis, J. Chem. Inf. Model 54 (8), pp 2185-2189 Journal
  • Kinetic characterization of fragment binding in AmpC beta-lactamase by high-throughput molecular simulations, P. Bisignano, S. Doerr, M. J. Harvey, A. Favia, A. Cavalli and G. De Fabritiis, J. Chem. Inf. Model, 54 (2) 362-366 Journal

2013

  • The Houk-List Transition states for organocatalytic mechanisms revisited, A. Armstrong, R. A. Boto, P. Dingwall, J. Contreras-Garcia, M. J. Harvey, N. Mason and H. S. Rzepa, Chemical Science, (5), 2057-2071, (2014) Journal
  • RAPPORT: running scientific high-performance computing applications on the cloud, J. Cohen, I. Filippis, M. Woodbridge, D. Bauer, N. C. Hong, M. Jackson, S. Butcher, D. Colling, J. Darlington, B. Fuchs and M. J. Harvey, Phil. Trans. Roy. Soc. A, 1983, 371, (2012) Journal

2012

  • High-throughput molecular dynamics: The powerful new tools for drug discovery M. J. Harvey and G. De Fabritiis, Drug Discovery Today, 17, 19-20, 1059-1062, (2012) Journal
  • A Survey of Computational Molecular Science using Graphics Processing Units, M. J. Harvey and G. De Fabritiis, Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (5), 734-742,  (2012) Journal

2010

  • Distributed computing as a virtual supercomputer: Tools to run and manage large-scale BOINC simulations, T Giorgino, M J Harvey and G De Fabritiis, Comp. Phys. Commun. 181, 1402 (2010) PDF Journal
  • High-throughput all-atom molecular dynamics simulations using distributed computing,  I Buch, M J Harvey, T Giorgino, D P Anderson and G De Fabritiis, J. Chem. Inf. and Mod. 50, 397 (2010) Journal

2009

  • An implementation of the smooth particle-mesh Ewald (PME) method on GPU hardware, M J Harvey and G De Fabritiis, J. Chem. Theor. Comp., 5, 2371-2377 (2009) Journal
  • ACEMD : Accelerating bio-molecular dynamics towards the microsecond time-scale,  M J Harvey, G De Fabritiis, G Giupponi, J. Chem. Theor. Comp. 5 (6), pp 1632-1639, (2009) Journal

2008

  • Accuracy of the lattice-Boltzmann method using the Cell processor, M J Harvey, G De Fabritiis and G Giupponi, Pys. Rev. E, 78, 056702 (2008) 
  • The impact of accelerator processors for high-throughput molecular modelling and simulation, G Giupponi, M J Harvey and G De Fabritiis, Drug Discovery Today, 13  (23-24), 1052-1058 (2008) Journal
  • SPECTRa: The deposition and validation of primary chemistry research data in digital repositories, J Downing, P Murray-Rust, A P Tongue, P Morgan, H S Rzepa, F Cotterill, N Day and M J Harvey, J. Chem. Inf. Model. 48 (8), 1571-1581 (2008) Journal

2007

  • PS3GRID.NET: Building a distributed supercomputer using the PlayStation 3, M J Harvey, G Giupponi, J Villa-Freixa and G De Fabritiis, Distributed & Grid Computing – Science Made Transparent for Everyone. Principles, Applications and Supporting Communities (2007) PDF

2006

  • Using lambda networks to enhance performance of interactive large simulations, M J Harvey, S Jha, M-A Thyveetil, P V Coveney, proceedings of IEEE e-Science 2006, Amsterdam, (2006)
  • Coupled applications on distributed resources, P Coveney, G De Fabritiis, M J Harvey, S M Pickles, A R Porter, Computer Physics Communications, 175, 389-396, (2006) PDF
  • An integrated instrument control and informatics system for combinatorial materials research, M J Harvey, D Scott, P V Coveney, Journal of Chemical Information and Modeling, 46, 3, 1026-1033, (2006) Journal
  • Modelling and database issues addressed to the search for mixed oxygen ionic conductors by combinatorial methods, J. Rossiny, S. Fearn, J. Kilner, D. Scott, M. J. Harvey, Proceedings of the 7th European Solid Oxide Fuel Cell Forum, (2006)

2005

  • Interlayer structure and bonding in nonswelling primary amine intercalated clays, H. C. Greenwell, M. J. Harvey, P. Boulet, A. A. Bowden, P. V. Coveney, A. Whiting, Macromolecules 38, 38 (14), 6189-6200 (2005) Journal
  • SPICE: Simulated Pore Interactive Computing Environment, S Jha, P V Coveney, M J Harvey, R Pinning, proceedings of ACM/IEEE  SC05, November 2005, Seattle, Washington (2005) PDF
  • Scientific Grid Computing: The First Generation,  J Chin, M J Harvey, S Jha, IEEE Comp Sci Eng 7, 5, (2005) Journal
  • Detection and tracking of defects in the gyroid mesophase,
    J Harting, M J Harvey and J Chin, Computer Physics Communications, 162, 97-109, (2005) PDF Journal