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In silico identification of protein targets for chemical neurotoxins using ToxCast in vitro data and read-across within the QSAR toolbox

Toxicology research (Cambridge), 2018-05, Vol.7 (3), p.423-431

2018

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OS04-01: Structural Alerts and Machine Learning Modeling of “Six-pack” Toxicity as Alternative to Animal Testing

Toxicology letters, 2023-09, Vol.384, p.S71-S72

2023

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OS04 | Short Orals Session 4: OS04-01Structural Alerts and Machine Learning Modeling of “Six-pack” Toxicity as Alternative to Animal Testing

Toxicology letters, 2023-09, Vol.384, p.S70-S70

2023

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Coarse-grained molecular-dynamics simulations of the self-assembly of pentablock copolymers into micelles

The Journal of chemical physics, 2005-12, Vol.123 (23), p.234905-234905

2005

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Solid domains in lipid vesicles and scars

Europhysics letters, 2005-12, Vol.72 (5), p.767-773

2005

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In silico selection of RNA aptamers

Nucleic acids research, 2009-07, Vol.37 (12), p.e87-e87

2009

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Molecular dynamics simulations of the freezing of gold nanoparticles

The European physical journal. D, Atomic, molecular, and optical physics, 2001-10, Vol.16 (1-3), p.43-46

2001

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Reverse molecular docking and deep-learning to make predictions of receptor activity for neurotoxicology

Computational toxicology, 2022-11, Vol.24, p.100238, Article 100238

2022

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Theoretical and computer simulation study of density fluctuations in liquid binary alloys

The European physical journal. B, Condensed matter physics, 1999, Vol.7 (1), p.129-136

1999

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In silico identification of protein targets for chemical neurotoxins using ToxCast in vitro data and read-across within the QSAR toolboxElectronic supplementary information (ESI) available: Tables S1-S4. See DOI: 10.1039/c7tx00268h

2018-05

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In silico identification of protein targets for chemical neurotoxins using ToxCast in vitro data and read-across within the QSAR toolbox† †Electronic supplementary information (ESI) available: Tables S1–S4. See DOI: 10.1039/c7tx00268h

Toxicology research (Cambridge), 2018-03, Vol.7 (3), p.423-431

2018

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Coarse-grained molecular-dynamics simulations of the self-assemblyof pentablock copolymers into micelles

The Journal of chemical physics, 2005-12, Vol.123 (23), p.234905-234905-7

2005

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Melting and Freezing of Gold Nanoclusters

The journal of physical chemistry. B, 2001-11, Vol.105 (47), p.11605-11614

2001

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Identifying potential protein targets for toluene using a molecular similarity search, in silico docking and in vitro validation

Toxicology research (Cambridge), 2015-01, Vol.4 (2), p.519-526

2015

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Peculiarities of nucleation in large, deeply supercooled liquid clusters

Atmospheric research, 2003, Vol.65 (3), p.153-160

2003

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Identifying potential protein targets for toluene using a molecular similarity search, in silico docking and in vitro validationElectronic supplementary information (ESI) available: A complete list of protein targets from a molecular similarity search. See DOI: 10.1039/c5tx00009b

2015-02

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Identifying potential protein targets for toluene using a molecular similarity search, in silicodocking and in vitrovalidation

Toxicology research (Cambridge), 2015-02, Vol.4 (2), p.519-526

2015

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Crystal Nucleation and Growth in Large Clusters of SeF6 from Molecular Dynamics Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-10, Vol.104 (41), p.9328-9336

2000

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Freezing of Ni−Al Bimetallic Nanoclusters in Computer Simulations

The journal of physical chemistry. B, 2003-04, Vol.107 (16), p.3747-3751

2003

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A Comparative Study of the Diffusion Processes in Liquid Binary Alloys with a Tendency to Aggregation and Segregation

Diffusion and defect data. Solid state data. Pt. A, Defect and diffusion forum, 2001-01, Vol.188-190, p.143-152

2001

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Viscoelastic model for the dynamic structure factors of binary systems

Physical review. E, Statistical, nonlinear, and soft matter physics, 2004-10, Vol.70 (4 Pt 1), p.041201-041201, Article 041201

2004

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A molecular dynamics study of the diffusion processes in liquid Na-K alloys

Journal of physics. Condensed matter, 1999-02, Vol.11 (6), p.1397-1408

1999

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Freezing of Small SeF6 Clusters: Simulations, Nucleation Statistics When Events Are Few, and Effects of Laplace Pressure

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-07, Vol.103 (29), p.5636-5644

1999

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Correction for finite-size effects in molecular dynamics simulation of liquid alloys

Journal of non-crystalline solids, 1999-08, Vol.250, p.354-359

1999

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Generalized collective modes in liquid Cs near the melting point

Journal of physics. Condensed matter, 1997-04, Vol.9 (16), p.3329-3341

1997

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In silico identification of protein targets for chemical neurotoxins using ToxCast in vitro data and read-across within the QSAR toolbox

OS04-01: Structural Alerts and Machine Learning Modeling of “Six-pack” Toxicity as Alternative to Animal Testing

OS04 | Short Orals Session 4: OS04-01Structural Alerts and Machine Learning Modeling of “Six-pack” Toxicity as Alternative to Animal Testing

Coarse-grained molecular-dynamics simulations of the self-assembly of pentablock copolymers into micelles

Solid domains in lipid vesicles and scars

In silico selection of RNA aptamers

Molecular dynamics simulations of the freezing of gold nanoparticles

Reverse molecular docking and deep-learning to make predictions of receptor activity for neurotoxicology

Theoretical and computer simulation study of density fluctuations in liquid binary alloys

In silico identification of protein targets for chemical neurotoxins using ToxCast in vitro data and read-across within the QSAR toolboxElectronic supplementary information (ESI) available: Tables S1-S4. See DOI: 10.1039/c7tx00268h

In silico identification of protein targets for chemical neurotoxins using ToxCast in vitro data and read-across within the QSAR toolbox† †Electronic supplementary information (ESI) available: Tables S1–S4. See DOI: 10.1039/c7tx00268h

Coarse-grained molecular-dynamics simulations of the self-assemblyof pentablock copolymers into micelles

Melting and Freezing of Gold Nanoclusters

Identifying potential protein targets for toluene using a molecular similarity search, in silico docking and in vitro validation

Peculiarities of nucleation in large, deeply supercooled liquid clusters

Identifying potential protein targets for toluene using a molecular similarity search, in silico docking and in vitro validationElectronic supplementary information (ESI) available: A complete list of protein targets from a molecular similarity search. See DOI: 10.1039/c5tx00009b

Identifying potential protein targets for toluene using a molecular similarity search, in silicodocking and in vitrovalidation

Crystal Nucleation and Growth in Large Clusters of SeF6 from Molecular Dynamics Simulations

Freezing of Ni−Al Bimetallic Nanoclusters in Computer Simulations

A Comparative Study of the Diffusion Processes in Liquid Binary Alloys with a Tendency to Aggregation and Segregation

Viscoelastic model for the dynamic structure factors of binary systems

A molecular dynamics study of the diffusion processes in liquid Na-K alloys

Freezing of Small SeF6 Clusters: Simulations, Nucleation Statistics When Events Are Few, and Effects of Laplace Pressure

Correction for finite-size effects in molecular dynamics simulation of liquid alloys

Generalized collective modes in liquid Cs near the melting point

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