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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26 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
Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity
- Jeff Weber
- Joseph Morrone
- et al.
- 2024
- Briefings in Bioinformatics
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
Dioxybenzone triggers enhanced estrogenic effect via metabolic activation: in silico, in vitro and in vivo investigation
- Tingjie Zhan
- Leili Zhang
- et al.
- 2021
- Environmental Pollution
Modeling and Structural Characterization of the Sweet Taste Receptor Heterodimer
- Jose Manuel Perez-Aguilar
- Seung-Gu Kang
- et al.
- 2019
- ACS Chemical Neuroscience