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Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital ...

Project: CompBioMed2

Updated at: 13-08-2024

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Ensemble-Based Approaches Ensure Reliability and Reproducibility

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Project acronym CompBioMed2

Analysis of mechanotransduction dynamics during combined mechanical stimulation and modulation of the extracellular-regu...

Project: CompBioMed2

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Project acronym CompBioMed2

Improving the clinical understanding of hypertrophic cardiomyopathy by combining patient data, machine learning and comp...

Project: CompBioMed2

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Project acronym CompBioMed2

Delivering computationally-intensive digital patient applications to the clinic: An exemplar solution to predict femoral...

Project: CompBioMed2

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Project acronym CompBioMed2

A systematic approach to the scale separation problem in the development of multiscale models

Project: CompBioMed2

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Project acronym CompBioMed2

Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Target...

Project: CompBioMed2

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Project acronym CompBioMed2

Interpretable cardiac anatomy modeling using variational mesh autoencoders

Project: CompBioMed2

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Project acronym CompBioMed2

Human biventricular electromechanical simulations on the progression of electrocardiographic and mechanical abnormalitie...

Project: CompBioMed2

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Project acronym CompBioMed2

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- ...

Project: CompBioMed2

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Project acronym CompBioMed2

Drug‐induced shortening of the electromechanical window is an effective biomarker for in silico prediction of clinical...

Project: CompBioMed2

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Project acronym CompBioMed2

HPC framework for in-silico trials on 3D virtual human cardiac population to assess drug-induced arrhythmic risk

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Updated at: 13-08-2024

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Project acronym CompBioMed2

Deep medical image analysis with representation learning and neuromorphic computing

Project: CompBioMed2

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Project acronym CompBioMed2

High fidelity blood flow in a patient-specific arteriovenous fistula

Project: CompBioMed2

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Project acronym CompBioMed2

Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow

Project: CompBioMed2

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Project acronym CompBioMed2

A porous circulation model of the human brain for <i>in silico</i> clinical trials in ischaemic stroke

Project: CompBioMed2

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Project acronym CompBioMed2

TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal

Project: CompBioMed2

Updated at: 13-08-2024

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Project acronym CompBioMed2

Predicting antibiotic resistance in complex protein targets using alchemical free energy methods

Project: CompBioMed2

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Project acronym CompBioMed2

Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions

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Applicability assessment of a stent-retriever thrombectomy finite-element model

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Comparison of the Simulated Response of Three in Silico Human Stem Cell-Derived Cardiomyocytes Models and in Vitro Data ...

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Project acronym CompBioMed2

The effect of protein mutations on drug binding suggests ensuing personalised drug selection

Project: CompBioMed2

Updated at: 13-08-2024

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Project acronym CompBioMed2

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

Project: CompBioMed2

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Project acronym CompBioMed2

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistical...

Project: CompBioMed2

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Project acronym CompBioMed2

Human Purkinje in silico model enables mechanistic investigations into automaticity and pro-arrhythmic abnormalities

Project: CompBioMed2

Updated at: 13-08-2024

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Project acronym CompBioMed2

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

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Project acronym CompBioMed2

Development and performance of a HemeLB GPU code for human-scale blood flow simulation

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Project acronym CompBioMed2

Time-efficient three-dimensional transmural scar assessment provides relevant substrate characterization for ventricular...

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Experimental validation of a subject-specific finite element model of lumbar spine segment using digital image correlati...

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

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Updated at: 13-08-2024

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Project acronym CompBioMed2

Resources

Selected filters:

Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital ...

Ensemble-Based Approaches Ensure Reliability and Reproducibility

Analysis of mechanotransduction dynamics during combined mechanical stimulation and modulation of the extracellular-regu...

Improving the clinical understanding of hypertrophic cardiomyopathy by combining patient data, machine learning and comp...

Delivering computationally-intensive digital patient applications to the clinic: An exemplar solution to predict femoral...

A systematic approach to the scale separation problem in the development of multiscale models

Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Target...

Interpretable cardiac anatomy modeling using variational mesh autoencoders

Human biventricular electromechanical simulations on the progression of electrocardiographic and mechanical abnormalitie...

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- ...

Drug‐induced shortening of the electromechanical window is an effective biomarker for in silico prediction of clinical...

HPC framework for in-silico trials on 3D virtual human cardiac population to assess drug-induced arrhythmic risk

Deep medical image analysis with representation learning and neuromorphic computing

High fidelity blood flow in a patient-specific arteriovenous fistula

Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow

A porous circulation model of the human brain for <i>in silico</i> clinical trials in ischaemic stroke

TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal

Predicting antibiotic resistance in complex protein targets using alchemical free energy methods

Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions

Applicability assessment of a stent-retriever thrombectomy finite-element model

Comparison of the Simulated Response of Three in Silico Human Stem Cell-Derived Cardiomyocytes Models and in Vitro Data ...

The effect of protein mutations on drug binding suggests ensuing personalised drug selection

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

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistical...

Human Purkinje in silico model enables mechanistic investigations into automaticity and pro-arrhythmic abnormalities

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

Development and performance of a HemeLB GPU code for human-scale blood flow simulation

Time-efficient three-dimensional transmural scar assessment provides relevant substrate characterization for ventricular...

Experimental validation of a subject-specific finite element model of lumbar spine segment using digital image correlati...

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