CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method
- Leili Zhang
- Giacomo Domeniconi
- et al.
- 2021
- BMC Bioinformatics
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28 results for Leili Zhang
Structural Basis of the Potential Binding Mechanism of Remdesivir to SARS-CoV-2 RNA-Dependent RNA Polymerase
- Leili Zhang
- Ruhong Zhou
- 2020
- Journal of Physical Chemistry B
Molecular Mechanism of Stabilizing the Helical Structure of Huntingtin N17 in a Micellar Environment
- Leili Zhang
- Hongsuk Kang
- et al.
- 2017
- Journal of Physical Chemistry B
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
AI-aided multiscale modeling of physiologically-significant blood clots
- Yicong Zhu
- Changnian Han
- et al.
- 2023
- Computer Physics Communications
Possible Co-Evolution of Polyglutamine and Polyproline in Huntingtin Protein: Proline-Rich Domain as Transient Folding Chaperone
- Leili Zhang
- Hongsuk Kang
- et al.
- 2022
- Journal of Physical Chemistry Letters
Scalable multiscale modeling of platelets with 100 million particles
- Changnian Han
- Peng Zhang
- et al.
- 2022
- Journal of Supercomputing
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
- Seung Gu Kang
- Jeff Weber
- et al.
- 2022
- arXiv