M. Harvey

发表

SPICE : Simulated Pore Interactive Computing Environment-Using Grid computing to understand DNA translocation across protein nanopores embedded in lipid membranes

P. Coveney, S. Jha, M. Harvey, 2005 .

PlayMolecule Parameterize: a Scalable Molecular Force Field Parameterization Method Based on Quantum-Level Machine Learning

M. Harvey, G. D. Fabritiis, G. de Fabritiis, 2019 .

High-throughput molecular dynamics: the powerful new tool for drug discovery.

M. Harvey, G. de Fabritiis, 2012, Drug discovery today.

Introducing WEDS : a WSRF-based Environment for Distributed Simulation Technical Report Number UKeS-2004-07

P. Coveney, M. Harvey, Jamie Vicary, 2004 .

A metadata-driven approach to data repository design

Henry S. Rzepa, Matt J. Harvey, Andrew McLean, 2017, Journal of Cheminformatics.

Coupled applications on distributed resources

P. Coveney, A. Porter, M. Harvey, 2006, Comput. Phys. Commun..

Detection and tracking of defects in the gyroid mesophase

P. Coveney, J. Chin, M. Harvey, 2004, Comput. Phys. Commun..

A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning

Gianni De Fabritiis, Matt J. Harvey, Stefan Doerr, 2019, J. Chem. Inf. Model..

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale.

M J Harvey, G Giupponi, G De Fabritiis, 2009, Journal of chemical theory and computation.

HTMD: High-Throughput Molecular Dynamics for Molecular Discovery.

Frank Noé, G De Fabritiis, S Doerr, 2016, Journal of chemical theory and computation.

An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.

M J Harvey, G De Fabritiis, M. Harvey, 2009, Journal of chemical theory and computation.

Distributed computing as a virtual supercomputer: Tools to run and manage large-scale BOINC simulations

Toni Giorgino, Gianni De Fabritiis, Matt J. Harvey, 2010, Comput. Phys. Commun..

Molecular-Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors

Gianni De Fabritiis, Matt J. Harvey, Gerard Martínez-Rosell, 2018, J. Chem. Inf. Model..

Insights from Fragment Hit Binding Assays by Molecular Simulations

Jordi Mestres, Gianni De Fabritiis, Matt J. Harvey, 2015, J. Chem. Inf. Model..

Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations

Andrea Cavalli, Paola Bisignano, Matthew J. Harvey, 2014, J. Chem. Inf. Model..

Swan: A tool for porting CUDA programs to OpenCL

Gianni De Fabritiis, Matt J. Harvey, M. Harvey, 2011, Comput. Phys. Commun..

High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing

David P. Anderson, Toni Giorgino, Gianni De Fabritiis, 2010, J. Chem. Inf. Model..

Using Lambda Networks to Enhance Performance of Interactive Large Simulations

Shantenu Jha, Peter V. Coveney, Matt J. Harvey, 2006, 2006 Second IEEE International Conference on e-Science and Grid Computing (e-Science'06).

SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories

Henry S. Rzepa, Peter Murray-Rust, Matt J. Harvey, 2008, J. Chem. Inf. Model..

An Integrated Instrument Control and Informatics System for Combinatorial Materials Research

D. J. Scott, Peter V. Coveney, Matt J. Harvey, 2006, J. Chem. Inf. Model..

Interlayer Structure and Bonding in Nonswelling Primary Amine Intercalated Clays

Peter V. Coveney, Andrew Whiting, Matthew J. Harvey, 2005 .

Scientific grid computing: the first generation

Shantenu Jha, Peter V. Coveney, Jonathan Chin, 2005, Computing in Science & Engineering.

Accuracy of the lattice-Boltzmann method using the Cell processor.

M J Harvey, G De Fabritiis, G Giupponi, 2008, Physical review. E, Statistical, nonlinear, and soft matter physics.

Robust Grid-based environment for large scale lattice-Boltzmann simulations

P. V. Coveney, S. M. Pickles, G. Giupponi, 2005 .

The teragyroid experiment

Robert Haines, Peter V. Coveney, Michael Jones, 2004 .

The Houk–List transition states for organocatalytic mechanisms revisited

Henry S. Rzepa, Paul Dingwall, Matthew J. Harvey, 2014 .

Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale.

Toni Giorgino, Gerard Martínez-Rosell, Gianni de Fabritiis, 2017, Current topics in medicinal chemistry.

Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods

Gianni De Fabritiis, Matt J. Harvey, Simone Fulle, 2014, J. Chem. Inf. Model..

The impact of accelerator processors for high-throughput molecular modeling and simulation.

M J Harvey, G De Fabritiis, G Giupponi, 2008, Drug discovery today.

Standards-based curation of a decade-old digital repository dataset of molecular information

Henry S Rzepa, Peter Murray-Rust, Matthew J Harvey, 2015, Journal of Cheminformatics.

SPICE : Simulated Pore Interactive Computing Environment – Using Federated Grids for “ Grand Challenge ” Biomolecular Simulations

Shantenu Jha, Peter Coveney, P. Coveney, 2005 .

HTMD: High-Throughput Molecular Dynamics for Molecular Discovery.

F. Noé, M. Harvey, G. D. Fabritiis, 2016, Journal of chemical theory and computation.

AceCloud: Molecular Dynamics Simulations in the Cloud

Gianni De Fabritiis, Matt J. Harvey, M. Harvey, 2015, J. Chem. Inf. Model..

Research Data Management 'Green Shoots' Pilot Programme, Final Reports

Henry S. Rzepa, Torsten Reimer, I Mcardle, 2015 .

Digital Data Repositories in Chemistry and Their Integration with Journals and Electronic Notebooks

M. Harvey, H. Rzepa, N. J. Mason, 2014, J. Chem. Inf. Model..

Dimensionality reduction methods for molecular simulations pdf

Gianni De Fabritiis, Matt J. Harvey, Stefan Doerr, 2017, ArXiv.

Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations

Angelo D. Favia, A. Cavalli, M. Harvey, 2014, J. Chem. Inf. Model..