Lista de obras - Gianni de Fabritiis - Dominio Público Uruguay

A High-Throughput Steered Molecular Dynamics Study on the Free Energy Profile of Ion Permeation through Gramicidin A.

artículo científico

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

artículo científico publicado en 2019

Amyloid-dependent triosephosphate isomerase nitrotyrosination induces glycation and tau fibrillation.

artículo científico publicado en 2009

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

artículo científico publicado en 2009

Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.

artículo científico publicado en 2011

Computational modeling of an epidermal growth factor receptor single-mutation resistance to cetuximab in colorectal cancer treatment.

artículo científico publicado en 2013

DeltaDelta neural networks for lead optimization of small molecule potency

scientific article published on 16 October 2019

Detection of new biased agonists for the serotonin 5-HT2A receptor: modeling and experimental validation.

artículo científico publicado en 2015

Embedding molecular dynamics within fluctuating hydrodynamics in multiscale simulations of liquids

artículo científico publicado en 2007

Energetics of K+ permeability through Gramicidin A by forward-reverse steered molecular dynamics.

artículo científico publicado en 2008

Energy controlled insertion of polar molecules in dense fluids

scientific article published on 01 December 2004

Explicit solvent dynamics and energetics of HIV-1 protease flap opening and closing.

artículo científico publicado en 2010

Fluctuating hydrodynamic modeling of fluids at the nanoscale.

artículo científico publicado en 2007

Foundations of dissipative particle dynamics

artículo científico publicado en 2000

From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design

artículo científico publicado en 2019

GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 13 July 2020

Generative Models for Molecular Design

scientific article published on 01 December 2020

High throughput molecular dynamics for drug discovery.

artículo científico publicado en 2015

High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD.

artículo científico publicado en 2017

High-throughput all-atom molecular dynamics simulations using distributed computing.

artículo científico publicado en 2010

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

scientific article published on 05 April 2012

Hybrid method coupling fluctuating hydrodynamics and molecular dynamics for the simulation of macromolecules.

artículo científico publicado en 2007

Induced effects of sodium ions on dopaminergic G-protein coupled receptors

artículo científico publicado en 2010

Insights from the energetics of water binding at the domain-ligand interface of the Src SH2 domain

artículo científico publicado en 2008

Integrative Biology — the challenges of developing a collaborative research environment for heart and cancer modelling

article published in 2007

Kinetic characterization of fragment binding in AmpC β-lactamase by high-throughput molecular simulations

artículo científico publicado en 2014

Kinetic modulation of a disordered protein domain by phosphorylation

artículo científico publicado en 2014

Machine Learning of Coarse-Grained Molecular Dynamics Force Fields

scientific article published on 15 April 2019

Membrane lipids are key modulators of the endocannabinoid-hydrolase FAAH.

artículo científico publicado en 2014

Membrane-sensitive conformational states of helix 8 in the metabotropic Glu2 receptor, a class C GPCR

artículo científico publicado en 2012

Multiscale modeling of liquids with molecular specificity

artículo científico publicado en 2006

On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations.

artículo científico publicado en 2014

Optimized Potential of Mean Force Calculations for Standard Binding Free Energies.

artículo científico publicado en 2011

PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks

scientific article published on 10 January 2019

PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations

scientific article published on 01 April 2020

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 23 July 2020

Rapid Conformational Fluctuations of Disordered HIV-1 Fusion Peptide in Solution.

artículo científico publicado en 2013

Shape-Based Generative Modeling for de Novo Drug Design

scientific article published on 28 February 2019

Statistical analysis of global connectivity and activity distributions in cellular networks.

artículo científico publicado en 2010

The Aminotriazole Antagonist Cmpd-1 Stabilises a Distinct Inactive State of the Adenosine 2A Receptor

scientific article published on 05 June 2019

Thumbs down for HIV: domain level rearrangements do occur in the NNRTI-bound HIV-1 reverse transcriptase.

artículo científico publicado en 2012

TorchMD: A Deep Learning Framework for Molecular Simulations

artículo científico publicado en 2021

Understanding molecular recognition by kinetic network models constructed from molecular dynamics simulations

artículo científico

Visualizing the Induced Binding of SH2-Phosphopeptide

scientific article published on 15 March 2012

Lista de obras de Gianni de Fabritiis

A High-Throughput Steered Molecular Dynamics Study on the Free Energy Profile of Ion Permeation through Gramicidin A.

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

Amyloid-dependent triosephosphate isomerase nitrotyrosination induces glycation and tau fibrillation.

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

Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.

Computational modeling of an epidermal growth factor receptor single-mutation resistance to cetuximab in colorectal cancer treatment.

DeltaDelta neural networks for lead optimization of small molecule potency

Detection of new biased agonists for the serotonin 5-HT2A receptor: modeling and experimental validation.

Embedding molecular dynamics within fluctuating hydrodynamics in multiscale simulations of liquids

Energetics of K+ permeability through Gramicidin A by forward-reverse steered molecular dynamics.

Energy controlled insertion of polar molecules in dense fluids

Explicit solvent dynamics and energetics of HIV-1 protease flap opening and closing.

Fluctuating hydrodynamic modeling of fluids at the nanoscale.

Foundations of dissipative particle dynamics

From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design

GPCRmd uncovers the dynamics of the 3D-GPCRome

Generative Models for Molecular Design

High throughput molecular dynamics for drug discovery.

High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD.

High-throughput all-atom molecular dynamics simulations using distributed computing.

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

Hybrid method coupling fluctuating hydrodynamics and molecular dynamics for the simulation of macromolecules.

Induced effects of sodium ions on dopaminergic G-protein coupled receptors

Insights from the energetics of water binding at the domain-ligand interface of the Src SH2 domain

Integrative Biology — the challenges of developing a collaborative research environment for heart and cancer modelling

Kinetic characterization of fragment binding in AmpC β-lactamase by high-throughput molecular simulations

Kinetic modulation of a disordered protein domain by phosphorylation

Machine Learning of Coarse-Grained Molecular Dynamics Force Fields

Membrane lipids are key modulators of the endocannabinoid-hydrolase FAAH.

Membrane-sensitive conformational states of helix 8 in the metabotropic Glu2 receptor, a class C GPCR

Multiscale modeling of liquids with molecular specificity

On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations.

Optimized Potential of Mean Force Calculations for Standard Binding Free Energies.

PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks

PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

Rapid Conformational Fluctuations of Disordered HIV-1 Fusion Peptide in Solution.

Shape-Based Generative Modeling for de Novo Drug Design

Statistical analysis of global connectivity and activity distributions in cellular networks.

The Aminotriazole Antagonist Cmpd-1 Stabilises a Distinct Inactive State of the Adenosine 2A Receptor

Thumbs down for HIV: domain level rearrangements do occur in the NNRTI-bound HIV-1 reverse transcriptase.

TorchMD: A Deep Learning Framework for Molecular Simulations

Understanding molecular recognition by kinetic network models constructed from molecular dynamics simulations

Visualizing the Induced Binding of SH2-Phosphopeptide