Publications

This is our catalog of recent publications authored by IBM researchers, in collaboration with the global research community. We’re currently adding our back catalog of more than 110,000 publications. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.

Featured collections

Popular topics

Year

23 results for Leili Zhang

Folding and misfolding of Huntingtin protein from a coevolutionary perspective
- - Leili Zhang
- 2023
- ACS Fall 2023
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
- - Leili Zhang
- 2022
- ACS Fall 2022
Tool to isolate and identify impactful submolecular motifs – rBRICS
- - Leili Zhang
- 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
- - Jeffrey K. Weber
  - Joseph A. Morrone
  - et al.
- 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