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High-throughput screening and rational design of biofunctionalized surfaces with optimized biocompatibility and antimicrobial activity

Nature communications, 2021-06, Vol.12 (1), p.3757-3757, Article 3757

2021

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Elucidation of Binding Features and Dissociation Pathways of Inhibitors and Modulators in SARS-CoV-2 Main Protease by Multiple Molecular Dynamics Simulations

Molecules (Basel, Switzerland), 2022-10, Vol.27 (20), p.6823

2022

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Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning

Frontiers in pharmacology, 2020-12, Vol.11, p.606668-606668

2020

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DNA-Encoded Dynamic Chemical Library and Its Applications in Ligand Discovery

Journal of the American Chemical Society, 2018-11, Vol.140 (46), p.15859-15867

2018

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CoDock-Ligand: combined template-based docking and CNN-based scoring in ligand binding prediction

BMC bioinformatics, 2023-11, Vol.24 (1), p.444-444, Article 444

2023

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Efficient free energy calculations by combining two complementary tempering sampling methods

The Journal of chemical physics, 2017-01, Vol.146 (2), p.024103-024103

2017

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Advances in L-Type Calcium Channel Structures, Functions and Molecular Modeling

Current medicinal chemistry, 2021-01, Vol.28 (3), p.514-524

2021

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Developing an Improved Cycle Architecture for AI-Based Generation of New Structures Aimed at Drug Discovery

Molecules (Basel, Switzerland), 2024-04, Vol.29 (7), p.1499

2024

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Application of Machine Learning Methods to Predict the Air Half-Lives of Persistent Organic Pollutants

Molecules (Basel, Switzerland), 2023-11, Vol.28 (22), p.7457

2023

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cRNAsp12 Web Server for the Prediction of Circular RNA Secondary Structures and Stabilities

International journal of molecular sciences, 2023-02, Vol.24 (4), p.3822

2023

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Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer

The Journal of chemical physics, 2019-01, Vol.150 (4), p.044111-044111

2019

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Multimodal fused deep learning for drug property prediction: Integrating chemical language and molecular graph

Computational and structural biotechnology journal, 2024-12, Vol.23, p.1666-1679

2024

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Improving de novo Molecule Generation by Embedding LSTM and Attention Mechanism in CycleGAN

Frontiers in genetics, 2021-08, Vol.12, p.709500-709500

2021

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Harnessing Multiple Level Features to Improve Segmentation Performance of Deep Neural Network: A Case Study in Magnetic Resonance Imaging of Nasopharyngeal Cancer

IEEE access, 2024, Vol.12, p.82469-82481

2024

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COVID-19 Imaging-based AI Research - A Literature Review

Current medical imaging reviews, 2022-01, Vol.18 (5), p.496-508

2022

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Deep Convolutional Neural Network for Nasopharyngeal Carcinoma Discrimination on MRI by Comparison of Hierarchical and Simple Layered Convolutional Neural Networks

Diagnostics (Basel), 2022-10, Vol.12 (10), p.2478

2022

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A Broad-Spectrum Antiviral Molecule, Protoporphyrin IX, Acts as a Moderator of HIV-1 Capsid Assembly by Targeting the Capsid Hexamer

Microbiology spectrum, 2023-02, Vol.11 (1), p.e0266322

2023

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Mechanistic Insights and Rational Design of a Versatile Surface with Cells/Bacteria Recognition Capability via Orientated Fusion Peptides

Advanced science, 2019-05, Vol.6 (9), p.1801827-n/a

2019

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A promoted copper-catalysed Azide-alkyne cycloaddition (CuAAC) for broad spectrum peptide-engineered implants

Chemical engineering journal (Lausanne, Switzerland : 1996), 2022-01, Vol.427, p.130918, Article 130918

2022

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Landscape-zooming towards the prediction of RNA cotranscriptional folding

Journal of chemical theory and computation, 2022-02, Vol.18 (3), p.2002-2015

2022

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Sequence-dependent nanomolar binding of tripeptides containing N-terminal phenylalanine by Cucurbit[7]uril: A theoretical study

Journal of molecular liquids, 2021-04, Vol.328, p.115479, Article 115479

2021

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Facet engineered TiO2 hollow sphere for the visible-light-mediated degradation of antibiotics via ligand-to-metal charge transfer

Ceramics international, 2020-05, Vol.46 (7), p.8949-8957

2020

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Ag/Ag2O confined visible-light driven catalyst for highly efficient selective hydrogenation of nitroarenes in pure water medium at room temperature

Chemical engineering journal (Lausanne, Switzerland : 1996), 2020-08, Vol.394, p.125036, Article 125036

2020

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Multitask deep networks with grid featurization achieve improved scoring performance for protein–ligand binding

Chemical biology & drug design, 2020-09, Vol.96 (3), p.973-983

2020

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Landscape Zooming toward the Prediction of RNA Cotranscriptional Folding

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.2002-2015

2022

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High-throughput screening and rational design of biofunctionalized surfaces with optimized biocompatibility and antimicrobial activity

Elucidation of Binding Features and Dissociation Pathways of Inhibitors and Modulators in SARS-CoV-2 Main Protease by Multiple Molecular Dynamics Simulations

Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning

DNA-Encoded Dynamic Chemical Library and Its Applications in Ligand Discovery

CoDock-Ligand: combined template-based docking and CNN-based scoring in ligand binding prediction

Efficient free energy calculations by combining two complementary tempering sampling methods

Advances in L-Type Calcium Channel Structures, Functions and Molecular Modeling

Developing an Improved Cycle Architecture for AI-Based Generation of New Structures Aimed at Drug Discovery

Application of Machine Learning Methods to Predict the Air Half-Lives of Persistent Organic Pollutants

cRNAsp12 Web Server for the Prediction of Circular RNA Secondary Structures and Stabilities

Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer

Multimodal fused deep learning for drug property prediction: Integrating chemical language and molecular graph

Improving de novo Molecule Generation by Embedding LSTM and Attention Mechanism in CycleGAN

Harnessing Multiple Level Features to Improve Segmentation Performance of Deep Neural Network: A Case Study in Magnetic Resonance Imaging of Nasopharyngeal Cancer

COVID-19 Imaging-based AI Research - A Literature Review

Deep Convolutional Neural Network for Nasopharyngeal Carcinoma Discrimination on MRI by Comparison of Hierarchical and Simple Layered Convolutional Neural Networks

A Broad-Spectrum Antiviral Molecule, Protoporphyrin IX, Acts as a Moderator of HIV-1 Capsid Assembly by Targeting the Capsid Hexamer

Mechanistic Insights and Rational Design of a Versatile Surface with Cells/Bacteria Recognition Capability via Orientated Fusion Peptides

A promoted copper-catalysed Azide-alkyne cycloaddition (CuAAC) for broad spectrum peptide-engineered implants

Landscape-zooming towards the prediction of RNA cotranscriptional folding

Sequence-dependent nanomolar binding of tripeptides containing N-terminal phenylalanine by Cucurbit[7]uril: A theoretical study

Facet engineered TiO2 hollow sphere for the visible-light-mediated degradation of antibiotics via ligand-to-metal charge transfer

Ag/Ag2O confined visible-light driven catalyst for highly efficient selective hydrogenation of nitroarenes in pure water medium at room temperature

Multitask deep networks with grid featurization achieve improved scoring performance for protein–ligand binding

Landscape Zooming toward the Prediction of RNA Cotranscriptional Folding

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