Physics-informed categorization of data modalities used in AI-assisted drug discovery
- 2025
- ACS Spring 2025
Publications
29 results for Leili Zhang
Learning coarse-grained force fields for fibrogenesis modeling
- Ziji Zhang
- Georgios Kementzidis
- et al.
- 2024
- Computer Physics Communications
Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity
- 2024
- Briefings in Bioinformatics
r-BRICS – A Revised BRICS Module That Breaks Ring Structures and Carbon Chains
- Leili Zhang
- Vasumitra Rao
- et al.
- 2023
- ChemMedChem
Molecular dynamics as a data source: scaling simulation for building AI models
- Joseph Morrone
- Jeff Weber
- et al.
- 2023
- ACS Fall 2023
Folding and misfolding of Huntingtin protein from a coevolutionary perspective
- 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
Tool to isolate and identify impactful submolecular motifs – rBRICS
- 2023
- ACS Fall 2023
AI-aided multiscale modeling of physiologically-significant blood clots
- Yicong Zhu
- Changnian Han
- et al.
- 2023
- Computer Physics Communications
CASTELO — a combined machine learning and molecular modeling for drug discovery and protein-protein interaction optimization
- 2022
- ACS Fall 2022