Lista de obras - Peter Coveney - Dominio Público Uruguay

A Comparison of the Bravyi-Kitaev and Jordan-Wigner Transformations for the Quantum Simulation of Quantum Chemistry

scientific article published on 02 October 2018

A computational protocol for the integration of the monotopic protein prostaglandin H2 synthase into a phospholipid bilayer

artículo científico publicado en 2006

A critical appraisal of polymer-clay nanocomposites.

artículo científico publicado en 2007

A polymorphism at position 400 in the connection subdomain of HIV-1 reverse transcriptase affects sensitivity to NNRTIs and RNaseH activity

artículo científico publicado en 2013

A vision and strategy for the virtual physiological human in 2010 and beyond.

artículo científico publicado en 2010

A vision and strategy for the virtual physiological human: 2012 update.

artículo científico publicado en 2013

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

artículo científico publicado en 2022

An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics

artículo científico publicado en 2017

Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

scientific article published on 12 April 2019

Audited credential delegation: a usable security solution for the virtual physiological human toolkit

artículo científico publicado en 2011

Big data need big theory too

artículo científico publicado en 2016

Big data: the end of the scientific method?

artículo científico publicado en 2019

Bridging the gaps at the physics-chemistry-biology interface.

artículo científico publicado en 2016

Characterization of parafoveal hemodynamics associated with diabetic retinopathy with adaptive optics scanning laser ophthalmoscopy and computational fluid dynamics

artículo científico publicado en 2015

Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites

artículo científico publicado en 2018

Chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties.

artículo científico publicado en 2014

Computational biomedicine: a challenge for the twenty-first century

artículo científico publicado el 1 de enero de 2012

Computational vaccinology: quantitative approaches

artículo científico publicado en 2003

Computer simulations reveal complex distribution of haemodynamic forces in a mouse retina model of angiogenesis

artículo científico publicado en 2014

Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.

artículo científico publicado en 2014

Deformability-based red blood cell separation in deterministic lateral displacement devices-A simulation study ⬇️

artículo científico publicado en 2014

Detachment energies of spheroidal particles from fluid-fluid interfaces ⬇️

artículo científico publicado en 2014

Disentangling steric and electrostatic factors in nanoscale transport through confined space.

artículo científico publicado en 2013

Dynamic endothelial cell rearrangements drive developmental vessel regression

artículo científico publicado en 2015

Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding

scientific article published on 11 January 2019

Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders

scientific article published on 26 April 2019

Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

artículo científico publicado en 2021

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation

artículo científico publicado en 2017

Force field validation for nucleic acid simulations: comparing energies and dynamics of a DNA dodecamer

artículo científico publicado en 2005

From Molecular Dynamics to Dissipative Particle Dynamics

artículo científico publicado en 1999

From base pair to bedside: molecular simulation and the translation of genomics to personalized medicine.

artículo científico publicado en 2012

Gag-Pol processing during HIV-1 virion maturation: a systems biology approach

artículo científico publicado en 2013

Global Conformational Dynamics of HIV-1 Reverse Transcriptase Bound to Non-Nucleoside Inhibitors

artículo científico publicado en 2012

Graphene-Graphene Interactions: Friction, Superlubricity, and Exfoliation

artículo científico publicado en 2018

Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors

scientific article published on 16 October 2020

Host genotype and time dependent antigen presentation of viral peptides: predictions from theory.

artículo científico publicado en 2017

Impact of blood rheology on wall shear stress in a model of the middle cerebral artery

artículo científico publicado en 2013

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

artículo científico publicado en 2022

Large-scale binding affinity calculations on commodity compute clouds

scientific article published on 16 October 2020

Large-scale lattice Boltzmann simulations of complex fluids: advances through the advent of computational Grids.

artículo científico publicado en 2005

Loop interactions and dynamics tune the enzymatic activity of the human histone deacetylase 8.

artículo científico publicado en 2013

Merging genomic and phenomic data for research and clinical impact

artículo científico publicado el 1 de enero de 2012

Micromechanical exfoliation of graphene on the atomistic scale

scientific article published on 01 March 2019

Modeling Nanostructure in Graphene Oxide: Inhomogeneity and the Percolation Threshold

scientific article published on 06 May 2019

Modelling biological complexity: a physical scientist's perspective

artículo científico publicado en 2005

Multiscale computing for science and engineering in the era of exascale performance

artículo científico publicado en 2019

Multiscale modelling, simulation and computing: from the desktop to the exascale

artículo científico publicado en 2019

Mutation V111I in HIV-2 reverse transcriptase increases the fitness of the nucleoside analogue-resistant K65R and Q151M viruses

artículo científico publicado en 2014

Non-canonical Wnt signalling modulates the endothelial shear stress flow sensor in vascular remodelling

artículo científico publicado en 2016

On the usability of grid middleware and security mechanisms ⬇️

artículo científico publicado el 28 de agosto de 2011

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

artículo científico publicado en 2021

Patient-specific simulation as a basis for clinical decision-making

artículo científico publicado en 2008

Patient‐Specific Modelling in Drug Design, Development and Selection Including its Role in Clinical Decision‐Making ⬇️

artículo científico publicado el 1 de enero de 2013

Petascale lattice-Boltzmann studies of amphiphilic cubic liquid crystalline materials in a globally distributed high-performance computing and visualization environment

artículo científico

Principles Governing Control of Aggregation and Dispersion of Graphene and Graphene Oxide in Polymer Melts

artículo científico publicado en 2020

Principles governing control of aggregation and dispersion of aqueous graphene oxide

artículo científico publicado en 2021

Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study.

artículo científico publicado en 2017

Rapid and accurate ranking of binding affinities of epidermal growth factor receptor sequences with selected lung cancer drugs ⬇️

artículo científico publicado el 12 de enero de 2011

Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration

artículo científico publicado en 2016

Rapid, accurate, precise and reproducible ligand-protein binding free energy prediction

scientific article published on 16 October 2020

Reaction kinetics of catalyzed competitive heteropolymer cleavage.

artículo científico publicado en 2011

Real science at the petascale.

artículo científico publicado en 2009

Scientific Grid computing

artículo científico publicado en 2005

T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges ⬇️

artículo científico publicado el 3 de noviembre de 2010

TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing

artículo científico publicado en 2021

The Effect of Mutations on Drug Sensitivity and Kinase Activity of Fibroblast Growth Factor Receptors: A Combined Experimental and Theoretical Study ⬇️

artículo científico publicado en 2015

The Role of Multiscale Protein Dynamics in Antigen Presentation and T Lymphocyte Recognition

artículo científico publicado en 2017

The heterogeneous multiscale method applied to inelastic polymer mechanics

artículo científico publicado en 2019

The influence of base pair tautomerism on single point mutations in aqueous DNA

scientific article published on 16 October 2020

The virtual physiological human: building a framework for computational biomedicine I. Editorial

artículo científico publicado en 2008

Theory, modelling and simulation in origins of life studies ⬇️

artículo científico publicado el 7 de junio de 2012

Towards blood flow in the virtual human: efficient self-coupling of HemeLB

artículo científico publicado en 2020

Towards the design of new and improved drilling fluid additives using molecular dynamics simulations

artículo científico publicado en 2010

Uncertainty Quantification in Alchemical Free Energy Methods

artículo científico publicado en 2018

VECMAtk: a scalable verification, validation and uncertainty quantification toolkit for scientific simulations

scientific article published on 29 March 2021

Lista de obras de Peter Coveney

A Comparison of the Bravyi-Kitaev and Jordan-Wigner Transformations for the Quantum Simulation of Quantum Chemistry

A computational protocol for the integration of the monotopic protein prostaglandin H2 synthase into a phospholipid bilayer

A critical appraisal of polymer-clay nanocomposites.

A polymorphism at position 400 in the connection subdomain of HIV-1 reverse transcriptase affects sensitivity to NNRTIs and RNaseH activity

A vision and strategy for the virtual physiological human in 2010 and beyond.

A vision and strategy for the virtual physiological human: 2012 update.

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics

Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

Audited credential delegation: a usable security solution for the virtual physiological human toolkit

Big data need big theory too

Big data: the end of the scientific method?

Bridging the gaps at the physics-chemistry-biology interface.

Characterization of parafoveal hemodynamics associated with diabetic retinopathy with adaptive optics scanning laser ophthalmoscopy and computational fluid dynamics

Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites

Chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties.

Computational biomedicine: a challenge for the twenty-first century

Computational vaccinology: quantitative approaches

Computer simulations reveal complex distribution of haemodynamic forces in a mouse retina model of angiogenesis

Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.

Deformability-based red blood cell separation in deterministic lateral displacement devices-A simulation study ⬇️

Detachment energies of spheroidal particles from fluid-fluid interfaces ⬇️

Disentangling steric and electrostatic factors in nanoscale transport through confined space.

Dynamic endothelial cell rearrangements drive developmental vessel regression

Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding

Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders

Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation

Force field validation for nucleic acid simulations: comparing energies and dynamics of a DNA dodecamer

From Molecular Dynamics to Dissipative Particle Dynamics

From base pair to bedside: molecular simulation and the translation of genomics to personalized medicine.

Gag-Pol processing during HIV-1 virion maturation: a systems biology approach

Global Conformational Dynamics of HIV-1 Reverse Transcriptase Bound to Non-Nucleoside Inhibitors

Graphene-Graphene Interactions: Friction, Superlubricity, and Exfoliation

Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors

Host genotype and time dependent antigen presentation of viral peptides: predictions from theory.

Impact of blood rheology on wall shear stress in a model of the middle cerebral artery

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Large-scale binding affinity calculations on commodity compute clouds

Large-scale lattice Boltzmann simulations of complex fluids: advances through the advent of computational Grids.

Loop interactions and dynamics tune the enzymatic activity of the human histone deacetylase 8.

Merging genomic and phenomic data for research and clinical impact

Micromechanical exfoliation of graphene on the atomistic scale

Modeling Nanostructure in Graphene Oxide: Inhomogeneity and the Percolation Threshold

Modelling biological complexity: a physical scientist's perspective

Multiscale computing for science and engineering in the era of exascale performance

Multiscale modelling, simulation and computing: from the desktop to the exascale

Mutation V111I in HIV-2 reverse transcriptase increases the fitness of the nucleoside analogue-resistant K65R and Q151M viruses

Non-canonical Wnt signalling modulates the endothelial shear stress flow sensor in vascular remodelling

On the usability of grid middleware and security mechanisms ⬇️

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

Patient-specific simulation as a basis for clinical decision-making

Patient‐Specific Modelling in Drug Design, Development and Selection Including its Role in Clinical Decision‐Making ⬇️

Petascale lattice-Boltzmann studies of amphiphilic cubic liquid crystalline materials in a globally distributed high-performance computing and visualization environment

Principles Governing Control of Aggregation and Dispersion of Graphene and Graphene Oxide in Polymer Melts

Principles governing control of aggregation and dispersion of aqueous graphene oxide

Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study.

Rapid and accurate ranking of binding affinities of epidermal growth factor receptor sequences with selected lung cancer drugs ⬇️

Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration

Rapid, accurate, precise and reproducible ligand-protein binding free energy prediction

Reaction kinetics of catalyzed competitive heteropolymer cleavage.

Real science at the petascale.

Scientific Grid computing

T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges ⬇️

TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing

The Effect of Mutations on Drug Sensitivity and Kinase Activity of Fibroblast Growth Factor Receptors: A Combined Experimental and Theoretical Study ⬇️

The Role of Multiscale Protein Dynamics in Antigen Presentation and T Lymphocyte Recognition

The heterogeneous multiscale method applied to inelastic polymer mechanics

The influence of base pair tautomerism on single point mutations in aqueous DNA

The virtual physiological human: building a framework for computational biomedicine I. Editorial

Theory, modelling and simulation in origins of life studies ⬇️

Towards blood flow in the virtual human: efficient self-coupling of HemeLB

Towards the design of new and improved drilling fluid additives using molecular dynamics simulations

Uncertainty Quantification in Alchemical Free Energy Methods

VECMAtk: a scalable verification, validation and uncertainty quantification toolkit for scientific simulations