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Data-driven prediction of α IIb β 3 integrin activation paths using manifold learning and deep generative modeling

Biophysical journal, 2024-09, Vol.123 (17), p.2716

2024

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Data-driven prediction of αIIbβ3 integrin activation paths using manifold learning and deep generative modeling

Biophysical journal, 2024-09, Vol.123 (17), p.2716-2729

2024

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Data-driven prediction of αβ3 integrin activation paths using manifold learning and deep generative modeling

Biophysical journal, 2024-09, Vol.123 (17), p.2716-2729

2024

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PySAGES: flexible, advanced sampling methods accelerated with GPUs

npj computational materials, 2024-02, Vol.10 (1), p.35-12, Article 35

2024

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Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables

Journal of chemical theory and computation, 2024-01, Vol.20 (1), p.178-198

2024

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Data-Driven Discovery of Linear Molecular Probes with Optimal Selective Affinity for PFAS in Water

Journal of chemical and engineering data, 2023-12, Vol.68 (12), p.3148-3161

2023

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Data-driven prediction of αIIbβ3 integrin activation paths using manifold learning and deep generative modeling

Biophysical journal, 2023-12

2023

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Exploitation of active site flexibility-low temperature activity relation for engineering broad range temperature active enzymes

Molecular systems design & engineering, 2023-10, Vol.8 (11), p.1355-137

2023

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Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices

Molecular systems design & engineering, 2022-04, Vol.7 (4), p.35-363

2022

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Rational engineering of low temperature activity in thermoalkalophilic Geobacillus thermocatenulatus lipase

Biochemical engineering journal, 2021-10, Vol.174, p.108093, Article 108093

2021

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Advancing Rational Control of Peptide–Surface Complexes

The journal of physical chemistry. B, 2021-03, Vol.125 (10), p.2644-2657

2021

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Adsorption of amino acids on graphene: assessment of current force fields

Soft matter, 2019-03, Vol.15 (11), p.2359-2372

2019

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Adsorption of amino acids on graphene: assessment of current force fieldsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8sm02621a

2019-03

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Simulations of interfacial processes: recent advances in force field development

Current opinion in chemical engineering, 2019-03, Vol.23, p.138-145

2019

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Towards Computer Aided Engineering of Proteins and Protein–Surface Complexes

Dasetty, Siva K

2019

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Engineering Lipases: walking the fine line between activity and stability

Materials research express, 2017-11, Vol.4 (11), p.114008

2017

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Influence of carbon nanomaterial defects on the formation of protein coronaElectronic supplementary information (ESI) available. See DOI: 10.1039/c5ra15007h

2015-09

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Influence of carbon nanomaterial defects on the formation of protein corona

RSC advances, 2015-01, Vol.5 (100), p.82395-82402

2015

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Understanding molecular interactions between proteins and carbon nanomaterials

Dasetty, Siva K

2015

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Influence of exhaust gas heating and L/D ratios on the discharge efficiencies for an activated carbon natural gas storage system

Applied energy, 2014-04, Vol.119, p.190-203

2014

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Data-driven prediction of α IIb β 3 integrin activation paths using manifold learning and deep generative modeling

Data-driven prediction of αIIbβ3 integrin activation paths using manifold learning and deep generative modeling

Data-driven prediction of αβ3 integrin activation paths using manifold learning and deep generative modeling

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables

Data-Driven Discovery of Linear Molecular Probes with Optimal Selective Affinity for PFAS in Water

Data-driven prediction of αIIbβ3 integrin activation paths using manifold learning and deep generative modeling

Exploitation of active site flexibility-low temperature activity relation for engineering broad range temperature active enzymes

Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices

Rational engineering of low temperature activity in thermoalkalophilic Geobacillus thermocatenulatus lipase

Advancing Rational Control of Peptide–Surface Complexes

Adsorption of amino acids on graphene: assessment of current force fields

Adsorption of amino acids on graphene: assessment of current force fieldsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8sm02621a

Simulations of interfacial processes: recent advances in force field development

Towards Computer Aided Engineering of Proteins and Protein–Surface Complexes

Engineering Lipases: walking the fine line between activity and stability

Influence of carbon nanomaterial defects on the formation of protein coronaElectronic supplementary information (ESI) available. See DOI: 10.1039/c5ra15007h

Influence of carbon nanomaterial defects on the formation of protein corona

Understanding molecular interactions between proteins and carbon nanomaterials

Influence of exhaust gas heating and L/D ratios on the discharge efficiencies for an activated carbon natural gas storage system

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