Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity
- 2024
- Briefings in Bioinformatics
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40 results for Seung-Gu Kang
Deep generative molecular design reshapes drug discovery
- Xiangxiang Zeng
- Fei Wang
- et al.
- 2022
- Cell Reports Medicine
Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation
- Seung-Gu Kang
- Joseph A. Morrone
- et al.
- 2022
- J. Chem. Inf. Model.
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
- 2021
- J. Comput. Aided Mol. Des.
CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method
- Leili Zhang
- Giacomo Domeniconi
- et al.
- 2021
- BMC Bioinformatics
Structural cavities are critical to balancing stability and activity of a membrane-integral enzyme
- Ruiqiong Guo
- Zixuan Cang
- et al.
- 2020
- PNAS
Modeling and Structural Characterization of the Sweet Taste Receptor Heterodimer
- Jose Manuel Perez-Aguilar
- Seung-Gu Kang
- et al.
- 2019
- ACS Chemical Neuroscience
Charging nanoparticles: Increased binding of Gd@C82(OH)22 derivatives to human MMP-9
- Serena H. Chen
- Seung-Gu Kang
- et al.
- 2018
- Nanoscale
Rare Dissipative Transitions Punctuate the Initiation of Chemical Denaturation in Proteins
- Jeffrey K. Weber
- Seung-Gu Kang
- et al.
- 2018
- Biophysical Journal
T cell receptors for the HIV KK10 epitope from patients with differential immunologic control are functionally indistinguishable
- Alok V. Joglekar
- Zhe Liu
- et al.
- 2018
- PNAS