Folding and misfolding of Huntingtin protein from a coevolutionary perspective
- 2023
- ACS Fall 2023
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26 results for Leili Zhang
Molecular dynamics as a data source: scaling simulation for building AI models
- Joseph Morrone
- Jeff Weber
- et al.
- 2023
- ACS Fall 2023
Graph-based 3D Generative Small-Molecule Modeling Targeting for Multi Proteins with Enhanced Binding Compatibility
- Seung Gu Kang
- Jeff Weber
- et al.
- 2023
- ACS Fall 2023
CASTELO — a combined machine learning and molecular modeling for drug discovery and protein-protein interaction optimization
- 2022
- ACS Fall 2022
Tool to isolate and identify impactful submolecular motifs – rBRICS
- 2023
- ACS Fall 2023
Emerging β-Sheet Rich Conformations in Supercompact Huntingtin Exon-1 Mutant Structures
- Hongsuk Kang
- Francisco X. Vázquez
- et al.
- 2017
- JACS
Stability of Ligands on Nanoparticles Regulating the Integrity of Biological Membranes at the Nano-Lipid Interface
- Liming Wang
- Peiyu Quan
- et al.
- 2019
- ACS Nano
Design of AI-Enhanced Drug Lead Optimization Workflow for HPC and Cloud
- Chih-Chieh Yang
- Giacomo Domeniconi
- et al.
- 2020
- Big Data 2020
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
- 2021
- J. Comput. Aided Mol. Des.
Dynamics-Based Peptide-MHC Binding Optimization by a Convolutional Variational Autoencoder: A Use-Case Model for CASTELO
- David R. Bell
- Giacomo Domeniconi
- et al.
- 2021
- JCTC