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Optimization of the OPLS-AA Force Field for Long Hydrocarbons

Journal of chemical theory and computation, 2012-04, Vol.8 (4), p.1459-1470

2012

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Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network

Journal of cheminformatics, 2021-11, Vol.13 (1), p.1-16, Article 93

2021

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Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library

Journal of medicinal chemistry, 2019-03, Vol.62 (6), p.2928-2937

2019

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Recent Progress in the Discovery and Design of Antimicrobial Peptides Using Traditional Machine Learning and Deep Learning

Antibiotics (Basel), 2022-10, Vol.11 (10), p.1451

2022

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Using Machine Learning Methods to Forecast Air Quality: A Case Study in Macao

Atmosphere, 2022-09, Vol.13 (9), p.1412

2022

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xDeep-AcPEP: Deep Learning Method for Anticancer Peptide Activity Prediction Based on Convolutional Neural Network and Multitask Learning

Journal of chemical information and modeling, 2021-08, Vol.61 (8), p.3789-3803

2021

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AmPEP: Sequence-based prediction of antimicrobial peptides using distribution patterns of amino acid properties and random forest

Scientific reports, 2018-01, Vol.8 (1), p.1697-10, Article 1697

2018

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Effects of Alkali Cations and Halide Anions on the DOPC Lipid Membrane

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-07, Vol.113 (26), p.7235-7243

2009

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LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds

Journal of cheminformatics, 2021-06, Vol.13 (1), p.44-44, Article 44

2021

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Effect of Concentration, Chain Length, Hydrophobicity, and an External Electric Field on the Growth of Mixed Alkanethiol Self-Assembled Monolayers: A Molecular Dynamics Study

Langmuir, 2021-02, Vol.37 (5), p.1913-1924

2021

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Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening

Journal of cheminformatics, 2018-12, Vol.10 (1), p.62-13, Article 62

2018

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Refined Empirical Force Field to Model Protein–Self-Assembled Monolayer Interactions Based on AMBER14 and GAFF

Langmuir, 2019-07, Vol.35 (29), p.9622-9633

2019

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PyMOL mControl: Manipulating molecular visualization with mobile devices

Biochemistry and molecular biology education, 2017-01, Vol.45 (1), p.76-83

2017

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Biomolecular simulations of membranes: Physical properties from different force fields

The Journal of chemical physics, 2008-03, Vol.128 (12), p.125103-125103-12

2008

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Aggregation and Its Influence on the Bioactivities of a Novel Antimicrobial Peptide, Temporin-PF, and Its Analogues

International journal of molecular sciences, 2021-04, Vol.22 (9), p.4509

2021

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DynaPred: A structure and sequence based method for the prediction of MHC class I binding peptide sequences and conformations

Bioinformatics, 2006-07, Vol.22 (14), p.e16-e24

2006

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A Hybrid Cuckoo Search and Differential Evolution Approach to Protein⁻Ligand Docking

International journal of molecular sciences, 2018-10, Vol.19 (10), p.3181

2018

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Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation

Journal of nanomaterials, 2015-01, Vol.2015 (2015), p.1-8

2015

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Machine Learning Approaches for Quality Assessment of Protein Structures

Biomolecules (Basel, Switzerland), 2020-04, Vol.10 (4), p.626

2020

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Application of ANN, XGBoost, and Other ML Methods to Forecast Air Quality in Macau

Sustainability, 2023-03, Vol.15 (6), p.5341

2023

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TNF Receptor Type II as an Emerging Drug Target for the Treatment of Cancer, Autoimmune Diseases, and Graft-Versus-Host Disease: Current Perspectives and In Silico Search for Small Molecule Binders

Frontiers in immunology, 2018-06, Vol.9, p.1382-1382

2018

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Novel venom-based peptides (P13 and its derivative—M6) to maintain self-renewal of human embryonic stem cells by activating FGF and TGFβ signaling pathways

Stem cell research & therapy, 2020-06, Vol.11 (1), p.1-243, Article 243

2020

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Editorial: Machine learning approaches to antimicrobials: discovery and resistance

Frontiers in bioinformatics, 2024-08, Vol.4, p.1458237

2024

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Correction to “Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library”

Journal of medicinal chemistry, 2019-11, Vol.62 (21), p.10004-10004

2019

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A deep learning method for predicting the minimum inhibitory concentration of antimicrobial peptides against Escherichia coli using Multi-Branch-CNN and Attention

mSystems, 2023-07, Vol.8 (4), p.e0034523-e0034523

2023

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Optimization of the OPLS-AA Force Field for Long Hydrocarbons

Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network

Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library

Recent Progress in the Discovery and Design of Antimicrobial Peptides Using Traditional Machine Learning and Deep Learning

Using Machine Learning Methods to Forecast Air Quality: A Case Study in Macao

xDeep-AcPEP: Deep Learning Method for Anticancer Peptide Activity Prediction Based on Convolutional Neural Network and Multitask Learning

AmPEP: Sequence-based prediction of antimicrobial peptides using distribution patterns of amino acid properties and random forest

Effects of Alkali Cations and Halide Anions on the DOPC Lipid Membrane

LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds

Effect of Concentration, Chain Length, Hydrophobicity, and an External Electric Field on the Growth of Mixed Alkanethiol Self-Assembled Monolayers: A Molecular Dynamics Study

Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening

Refined Empirical Force Field to Model Protein–Self-Assembled Monolayer Interactions Based on AMBER14 and GAFF

PyMOL mControl: Manipulating molecular visualization with mobile devices

Biomolecular simulations of membranes: Physical properties from different force fields

Aggregation and Its Influence on the Bioactivities of a Novel Antimicrobial Peptide, Temporin-PF, and Its Analogues

DynaPred: A structure and sequence based method for the prediction of MHC class I binding peptide sequences and conformations

A Hybrid Cuckoo Search and Differential Evolution Approach to Protein⁻Ligand Docking

Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation

Machine Learning Approaches for Quality Assessment of Protein Structures

Application of ANN, XGBoost, and Other ML Methods to Forecast Air Quality in Macau

TNF Receptor Type II as an Emerging Drug Target for the Treatment of Cancer, Autoimmune Diseases, and Graft-Versus-Host Disease: Current Perspectives and In Silico Search for Small Molecule Binders

Novel venom-based peptides (P13 and its derivative—M6) to maintain self-renewal of human embryonic stem cells by activating FGF and TGFβ signaling pathways

Editorial: Machine learning approaches to antimicrobials: discovery and resistance

Correction to “Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library”

A deep learning method for predicting the minimum inhibitory concentration of antimicrobial peptides against Escherichia coli using Multi-Branch-CNN and Attention

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