Peter V. Coveney

Affiliations:
  • University College London, Centre for Computational Science, Department of Chemistry, UK


According to our database1, Peter V. Coveney authored at least 117 papers between 1996 and 2023.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

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Bibliography

2023
Ensemble-Based Approaches Ensure Reliability and Reproducibility.
J. Chem. Inf. Model., November, 2023

TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.
J. Chem. Inf. Model., February, 2023

Development and performance of a HemeLB GPU code for human-scale blood flow simulation.
Comput. Phys. Commun., 2023

FabSim3: An automation toolkit for verified simulations using high performance computing.
Comput. Phys. Commun., 2023

2022
Hybrid parallelization of molecular dynamics simulations to reduce load imbalance.
J. Supercomput., 2022

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors.
J. Chem. Inf. Model., 2022

Automated Variance-Based Sensitivity Analysis of a Heterogeneous Atomistic-Continuum System.
Proceedings of the Computational Science - ICCS 2022, 2022

2021
Tutorial applications for Verification, Validation and Uncertainty Quantification using VECMA toolkit.
J. Comput. Sci., 2021

Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers.
CoRR, 2021

Scalable HPC & AI infrastructure for COVID-19 therapeutics.
Proceedings of the PASC '21: Platform for Advanced Scientific Computing Conference, 2021


2020
Heterogeneous System-on-Chip-Based Lattice-Boltzmann Visual Simulation System.
IEEE Syst. J., 2020

From digital hype to analogue reality: Universal simulation beyond the quantum and exascale eras.
J. Comput. Sci., 2020

Scalable HPC and AI Infrastructure for COVID-19 Therapeutics.
CoRR, 2020

VECMAtk: A Scalable Verification, Validation and Uncertainty Quantification Toolkit for Scientific Simulations.
CoRR, 2020

When we can trust computers (and when we can't).
CoRR, 2020

Lattice-Boltzmann interactive blood flow simulation pipeline.
Int. J. Comput. Assist. Radiol. Surg., 2020

2019
Towards Heterogeneous Multi-scale Computing on Large Scale Parallel Supercomputers.
Supercomput. Front. Innov., 2019

Modeling Nanostructure in Graphene Oxide: Inhomogeneity and the Percolation Threshold.
J. Chem. Inf. Model., 2019

Patterns for High Performance Multiscale Computing.
Future Gener. Comput. Syst., 2019

Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure.
Entropy, 2019

Hemelb Acceleration and Visualization for Cerebral Aneurysms.
Proceedings of the 2019 IEEE International Conference on Image Processing, 2019

Introducing VECMAtk - Verification, Validation and Uncertainty Quantification for Multiscale and HPC Simulations.
Proceedings of the Computational Science - ICCS 2019, 2019

2018
Practical challenges for biomedical modeling using HPC.
PeerJ Prepr., 2018

Big Data: the End of the Scientific Method?
CoRR, 2018

Rapid, concurrent and adaptive extreme scale binding free energy calculation.
CoRR, 2018

High-throughput binding affinity calculations at extreme scales.
BMC Bioinform., 2018

Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations.
Proceedings of the 14th IEEE International Conference on e-Science, 2018

Enabling Trade-offs Between Accuracy and Computational Cost: Adaptive Algorithms to Reduce Time to Clinical Insight.
Proceedings of the 18th IEEE/ACM International Symposium on Cluster, 2018

2017
Multiscale computing in the exascale era.
J. Comput. Sci., 2017

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation.
J. Chem. Inf. Model., 2017

LB3D: A parallel implementation of the Lattice-Boltzmann method for simulation of interacting amphiphilic fluids.
Comput. Phys. Commun., 2017

Coupling of lattice-Boltzmann solvers with suspended particles using the MPI intercommunication framework.
Adv. Eng. Softw., 2017

2016
FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures.
Comput. Phys. Commun., 2016

2015
An automated multiscale ensemble simulation approach for vascular blood flow.
J. Comput. Sci., 2015

A Distributed Multi-agent Market Place for HPC Compute Cycle Resource Trading.
CoRR, 2015

Overview of XSEDE-PRACE collaborative projects in 2014.
Proceedings of the 2015 XSEDE Conference: Scientific Advancements Enabled by Enhanced Cyberinfrastructure, St. Louis, MO, USA, July 26, 2015

Characterization of parafoveal hemodynamics associated with diabetic retinopathy with adaptive optics scanning laser ophthalmoscopy and computational fluid dynamics.
Proceedings of the 37th Annual International Conference of the IEEE Engineering in Medicine and Biology Society, 2015

2014
Flexible composition and execution of large scale applications on distributed e-infrastructures.
J. Comput. Sci., 2014

Distributed multiscale computing with MUSCLE 2, the Multiscale Coupling Library and Environment.
J. Comput. Sci., 2014

Comparative analysis of nucleotide translocation through protein nanopores using steered molecular dynamics and an adaptive biasing force.
J. Comput. Chem., 2014

Survey of Multiscale and Multiphysics Applications and Communities.
Comput. Sci. Eng., 2014

Weighted Decomposition in High-Performance Lattice-Boltzmann Simulations: Are Some Lattice Sites More Equal than Others?
Proceedings of the Solving Software Challenges for Exascale, 2014

p-medicine: A Medical Informatics Platform for Integrated Large Scale Heterogeneous Patient Data.
Proceedings of the AMIA 2014, 2014

2013
Gag-Pol Processing during HIV-1 Virion Maturation: A Systems Biology Approach.
PLoS Comput. Biol., 2013

Analysing and modelling the performance of the HemeLB lattice-Boltzmann simulation environment.
J. Comput. Sci., 2013

A data infrastructure reference model with applications: towards realization of a ScienceTube vision with a data replication service.
J. Internet Serv. Appl., 2013

EUDAT: A New Cross-Disciplinary Data Infrastructure for Science.
Int. J. Digit. Curation, 2013

Computer simulations reveal complex distribution of haemodynamic forces in a mouse retina model of angiogenesis.
CoRR, 2013

PRACE DECI (Distributed European Computing Initiative) Minisymposium.
Proceedings of the Parallel Computing: Accelerating Computational Science and Engineering (CSE), 2013

Support for Multiscale Simulations with Molecular Dynamics.
Proceedings of the International Conference on Computational Science, 2013

2012
IMENSE: An e-infrastructure environment for patient specific multiscale data integration, modelling and clinical treatment.
J. Comput. Sci., 2012

Regulation of JAK2 Activation by Janus Homology 2: Evidence from Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2012

Choice of blood rheology model has minor impact on computational assessment of shear stress mediated vascular risk
CoRR, 2012

Flexible composition and execution of high performance, high fidelity multiscale biomedical simulations
CoRR, 2012

Coalesced communication: a design pattern for complex parallel scientific software
CoRR, 2012

Analyzing and Modeling the Performance of the HemeLB Lattice-Boltzmann Simulation Environment
CoRR, 2012

Merging Genomic and Phenomic Data for Research and Clinical Impact.
Proceedings of the Large Scale Projects in eHealth, 2012

Computational Biomedicine: A Challenge for the Twenty-First Century.
Proceedings of the Large Scale Projects in eHealth, 2012

Distributed Infrastructure for Multiscale Computing.
Proceedings of the 16th IEEE/ACM International Symposium on Distributed Simulation and Real Time Applications, 2012

The Application Hosting Environment 3.0: Simplifying biomedical simulations using RESTful web services.
Proceedings of CBMS 2012, 2012

A Comparative Analysis of the Usability and Legal Implications of Different Patient Data Sharing Architectures.
Proceedings of the AMIA 2012, 2012

2011
Exciting Times in Computational Science.
J. Comput. Sci., 2011

Resolution of Discordant HIV-1 Protease Resistance Rankings Using Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2011

Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor.
J. Comput. Chem., 2011

Universality of Performance Parameters in Vehicular ad hoc Networks.
IEEE Commun. Lett., 2011

Audited credential delegation: a usable identity management solution for grid environments.
Proceedings of the 2011 TeraGrid Conference - Extreme Digital Discovery, 2011

Developing an infrastructure to support multiscale modelling and simulation.
Proceedings of the 2011 TeraGrid Conference - Extreme Digital Discovery, 2011

Towards high-throughput, high-performance computational estimation of binding affinities for patient specific HIV-1 protease sequences.
Proceedings of the 2011 TeraGrid Conference - Extreme Digital Discovery, 2011

Taxonomy of Multiscale Computing Communities.
Proceedings of the IEEE 7th International Conference on E-Science, 2011

Modelling Distributed Multiscale Simulation Performance: An Application to Nanocomposites.
Proceedings of the IEEE 7th International Conference on E-Science, 2011

2010
Computational biomedicine: The role of workflow tools.
Proceedings of the International Conference on Computational Science, 2010

Preface.
J. Comput. Sci., 2010

Unstable periodic orbits in weak turbulence.
J. Comput. Sci., 2010

Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases.
J. Chem. Inf. Model., 2010

Large scale computational science on federated international grids: The role of switched optical networks.
Future Gener. Comput. Syst., 2010

Special section: CompSci07, Computational Science 2007: Interdisciplinary challenges and perspectives, from the Grid to e-Science.
Future Gener. Comput. Syst., 2010

Reducing Congestion in Obstructed Highways with Traffic Data Dissemination Using Ad hoc Vehicular Networks.
EURASIP J. Adv. Signal Process., 2010

In situ ray tracing and computational steering for interactive blood flow simulation.
Comput. Phys. Commun., 2010

A computationally efficient method for simulating fluid flow in elastic pipes in three dimensions.
Comput. Phys. Commun., 2010

Exploring the Potential of Using Multiple E-science Infrastructures with Emerging Open Standards-Based E-health Research Tools.
Proceedings of the 10th IEEE/ACM International Conference on Cluster, 2010

Audited credential delegation - a user-centric identity management solution for computational grid environments.
Proceedings of the Sixth International Conference on Information Assurance and Security, 2010

2009
A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes.
J. Comput. Chem., 2009

Developing a High-Performance Computing/Numerical Analysis Roadmap.
Int. J. High Perform. Comput. Appl., 2009

Virtualizing access to scientific applications with the Application Hosting Environment.
Comput. Phys. Commun., 2009

Formal Modelling of a Usable Identity Management Solution for Virtual Organisations
Proceedings of the Proceedings Second Workshop on Formal Aspects of Virtual Organisations, 2009

From campus resources to federated international grids: bridging the gap with the application hosting environment.
Proceedings of the 5th Grid Computing Environments Workshop, 2009

2008
Functional Ceramic Materials Database: An Online Resource for Materials Research.
J. Chem. Inf. Model., 2008

Design of Electroceramic Materials Using Artificial Neural Networks and Multiobjective Evolutionary Algorithms.
J. Chem. Inf. Model., 2008

Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases.
J. Chem. Inf. Model., 2008

Supercomputing in Clinical Practice.
ERCIM News, 2008

HemeLB: A high performance parallel lattice-Boltzmann code for large scale fluid flow in complex geometries.
Comput. Phys. Commun., 2008

Distributed mpi cross-site run performance using mpig.
Proceedings of the 17th International Symposium on High-Performance Distributed Computing (HPDC-17 2008), 2008

Multi-Science Decision Support for HIV Drug Resistance Treatment.
Proceedings of the Global Healthgrid: e-Science Meets Biomedical Informatics, 2008

2007
The application hosting environment: Lightweight middleware for grid-based computational science.
Comput. Phys. Commun., 2007

NEKTAR, SPICE and Vortonics: using federated grids for large scale scientific applications.
Clust. Comput., 2007

Digital Human Modelling: A Global Vision and a European Perspective.
Proceedings of the Digital Human Modeling, 2007

2006
A stochastic Trotter integration scheme for dissipative particle dynamics.
Math. Comput. Simul., 2006

Non-Newtonian behaviour of the gyroid mesophase: A lattice-Boltzmann study.
Math. Comput. Simul., 2006

An Integrated Instrument Control and Informatics System for Combinatorial Materials Research.
J. Chem. Inf. Model., 2006

Coupled applications on distributed resources.
Comput. Phys. Commun., 2006

Facilitating User Access to the Grid: A Lightweight Application Hosting Environment for Grid Enabled Computational Science.
Proceedings of the Second International Conference on e-Science and Grid Technologies (e-Science 2006), 2006

Using Lambda Networks to Enhance Performance of Interactive Large Simulations.
Proceedings of the Second International Conference on e-Science and Grid Technologies (e-Science 2006), 2006

Grid Assisted Ensemble Molecular Dynamics Simulations of HIV-1 Proteases Reveal Novel Conformations of the Inhibitor Saquinavir.
Proceedings of the Computational Life Sciences II, 2006

2005
The TeraGyroid experiment - Supercomputing 2003.
Sci. Program., 2005

Force field validation for nucleic acid simulations: Comparing energies and dynamics of a DNA dodecamer.
J. Comput. Chem., 2005

Scientific grid computing: the first generation.
Comput. Sci. Eng., 2005

Guest Editors' Introduction: Scientific Applications of Grid Computing, Part II.
Comput. Sci. Eng., 2005

Guest Editors' Introduction: Scientific Applications of Grid Computing.
Comput. Sci. Eng., 2005

Detection and tracking of defects in the gyroid mesophase.
Comput. Phys. Commun., 2005

Large-scale lattice Boltzmann simulations of complex fluids: advances through the advent of computational grids
CoRR, 2005

SPICE: Simulated Pore Interactive Computing Environment.
Proceedings of the ACM/IEEE SC2005 Conference on High Performance Networking and Computing, 2005

2004
Large-scale molecular dynamics simulations of HLA-A*0201 complexed with a tumor-specific antigenic peptide: Can the α3 and β2m domains be neglected?
J. Comput. Chem., 2004

The Current State of the Grid.
Comput. Sci. Eng., 2004

1999
The Brain as a Huygens Machine.
Informatica (Slovenia), 1999

1996
Using Artificial Neural Networks to Predict the Quality and Performance of Oil-Field Cements.
AI Mag., 1996

Using Artificial Neural Networks to Predict the Quality and Performance of Oilfield Cements.
Proceedings of the Thirteenth National Conference on Artificial Intelligence and Eighth Innovative Applications of Artificial Intelligence Conference, 1996


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